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N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
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ChemBase ID:
340164
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Molecular Formular:
C23H28N4O4
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Molecular Mass:
424.49282
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Monoisotopic Mass:
424.2110554
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SMILES and InChIs
SMILES:
C1(=C(OCCO1)C)C(=O)N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1
Canonical SMILES:
O=C(C1CCCCN1C(=O)C1=C(C)OCCO1)Nc1ccc(cc1)n1nc(cc1C)C
InChI:
InChI=1S/C23H28N4O4/c1-15-14-16(2)27(25-15)19-9-7-18(8-10-19)24-22(28)20-6-4-5-11-26(20)23(29)21-17(3)30-12-13-31-21/h7-10,14,20H,4-6,11-13H2,1-3H3,(H,24,28)
InChIKey:
YFXCBSCHNYKRHM-UHFFFAOYSA-N
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Cite this record
CBID:340164 http://www.chembase.cn/molecule-340164.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
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IUPAC Traditional name
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N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
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Synonyms
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N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-piperidinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.266369
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.5807986
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LogD (pH = 7.4)
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1.5820968
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Log P
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1.5821135
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Molar Refractivity
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120.5567 cm3
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Polarizability
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45.12987 Å3
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Polar Surface Area
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85.69 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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3.78
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LOG S
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-6.03
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Polar Surface Area
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85.69 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent