1-(4-chlorophenyl)-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase ID: 585187
• Molecular Formular: C23H27ClN4O2
• Molecular Mass: 426.93908
• Monoisotopic Mass: 426.1822538
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCc2nccnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C23H27ClN4O2/c24-19-5-3-18(4-6-19)23(9-10-23)22(30)27-14-17-2-1-13-28(16-17)21(29)8-7-20-15-25-11-12-26-20/h3-6,11-12,15,17H,1-2,7-10,13-14,16H2,(H,27,30)
• InChIKey: NOONRUBENOBCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7403797
• LogD (pH = 7.4): 1.7403843
• Log P: 1.7403845
• Molar Refractivity: 115.1894 cm^3
• Polarizability: 44.903137 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -5.07
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7