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

• ChemBase编号: 752746
• 分子式: C25H27ClN2O
• 平均质量: 406.94768
• 单一同位素质量: 406.18119117
• SMILES: C1(CC1)(C(=O)NCC1CN(CC#Cc2ccccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C25H27ClN2O/c26-23-12-10-22(11-13-23)25(14-15-25)24(29)27-18-21-9-5-17-28(19-21)16-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,21H,5,9,14-19H2,(H,27,29)
• InChIKey: OTIKFPBOLJMUNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.786039
• LogD (pH = 7.4): 4.499136
• Log P: 4.9943275
• 摩尔折射率: 116.5774 cm^3
• 极化性: 45.899662 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7