1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 454926
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2c[nH]cc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C21H24ClN3O2/c22-18-5-3-17(4-6-18)21(8-9-21)20(27)24-12-15-2-1-11-25(14-15)19(26)16-7-10-23-13-16/h3-7,10,13,15,23H,1-2,8-9,11-12,14H2,(H,24,27)
• InChIKey: JRNUITXWSGPJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrol-3-ylcarbonyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9569633
• LogD (pH = 7.4): 2.9569633
• Log P: 2.9569633
• Molar Refractivity: 106.0334 cm^3
• Polarizability: 40.506897 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.0
• LOG S: -2.87
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5