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3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(3-chloro-4-methoxyphenyl)propanamide
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ChemBase ID:
470075
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Molecular Formular:
C21H28Cl2N4O2
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Molecular Mass:
439.37862
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Monoisotopic Mass:
438.15893152
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SMILES and InChIs
SMILES:
c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
Canonical SMILES:
COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
InChI:
InChI=1S/C21H28Cl2N4O2/c1-14-17(21(23)26(2)25-14)13-27-10-4-5-15(12-27)6-9-20(28)24-16-7-8-19(29-3)18(22)11-16/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,24,28)
InChIKey:
VNLYRELLRHJHRZ-UHFFFAOYSA-N
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Cite this record
CBID:470075 http://www.chembase.cn/molecule-470075.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(3-chloro-4-methoxyphenyl)propanamide
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IUPAC Traditional name
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3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-(3-chloro-4-methoxyphenyl)propanamide
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Synonyms
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3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(3-chloro-4-methoxyphenyl)propanamide
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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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14.42627
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.2496518
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LogD (pH = 7.4)
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2.9627535
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Log P
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3.457838
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Molar Refractivity
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129.9278 cm3
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Polarizability
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45.16397 Å3
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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4.17
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LOG S
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-5.65
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent