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N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
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ChemBase ID:
370121
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Molecular Formular:
C27H28N2O4S
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Molecular Mass:
476.58722
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Monoisotopic Mass:
476.17697839
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SMILES and InChIs
SMILES:
C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C
Canonical SMILES:
CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
InChI:
InChI=1S/C27H28N2O4S/c1-28(26(30)22-11-14-34-17-22)23(15-19-5-3-2-4-6-19)20-9-12-29(13-10-20)27(31)21-7-8-24-25(16-21)33-18-32-24/h2-8,11,14,16-17,20,23H,9-10,12-13,15,18H2,1H3
InChIKey:
WLCZKVRGSJSIRS-UHFFFAOYSA-N
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Cite this record
CBID:370121 http://www.chembase.cn/molecule-370121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
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IUPAC Traditional name
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N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
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Synonyms
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N-{1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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4.3162904
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LogD (pH = 7.4)
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4.316291
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Log P
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4.316291
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Molar Refractivity
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132.0511 cm3
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Polarizability
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50.32291 Å3
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Polar Surface Area
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59.08 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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3.16
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LOG S
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-5.01
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Polar Surface Area
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59.08 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