1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 859170
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2[nH]ccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H24ClN3O2/c22-17-7-5-16(6-8-17)21(9-10-21)20(27)24-13-15-3-2-12-25(14-15)19(26)18-4-1-11-23-18/h1,4-8,11,15,23H,2-3,9-10,12-14H2,(H,24,27)
• InChIKey: WSJLDGBSTAIVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8769643
• LogD (pH = 7.4): 2.8769643
• Log P: 2.8769646
• Molar Refractivity: 105.9109 cm^3
• Polarizability: 40.50745 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: 0.63
• LOG S: -2.55
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5