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

• ChemBase编号: 520219
• 分子式: C25H25ClN2O2
• 平均质量: 420.9312
• 单一同位素质量: 420.16045573
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)C#Cc2ccccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H25ClN2O2/c26-22-11-9-21(10-12-22)25(14-15-25)24(30)27-17-20-7-4-16-28(18-20)23(29)13-8-19-5-2-1-3-6-19/h1-3,5-6,9-12,20H,4,7,14-18H2,(H,27,30)
• InChIKey: MBQICJRYKPXXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(3-phenyl-2-propynoyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.572099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.398454
• LogD (pH = 7.4): 4.398454
• Log P: 4.398454
• 摩尔折射率: 116.4087 cm^3
• 极化性: 45.57207 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -7.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6