1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 489071
• Molecular Formular: C21H25ClN4O
• Molecular Mass: 384.9024
• Monoisotopic Mass: 384.17168912
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cncnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C21H25ClN4O/c22-19-5-3-18(4-6-19)21(7-8-21)20(27)25-12-16-2-1-9-26(13-16)14-17-10-23-15-24-11-17/h3-6,10-11,15-16H,1-2,7-9,12-14H2,(H,25,27)
• InChIKey: MUQMCVXYFZVYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.638561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31595254
• LogD (pH = 7.4): 2.0476913
• Log P: 2.5969732
• Molar Refractivity: 107.6098 cm^3
• Polarizability: 41.523983 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -3.06
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6