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

• ChemBase编号: 742532
• 分子式: C24H29ClN2O
• 平均质量: 396.95286
• 单一同位素质量: 396.19684124
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cc(ccc2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H29ClN2O/c1-18-4-2-5-19(14-18)16-27-13-3-6-20(17-27)15-26-23(28)24(11-12-24)21-7-9-22(25)10-8-21/h2,4-5,7-10,14,20H,3,6,11-13,15-17H2,1H3,(H,26,28)
• InChIKey: QPAQODAQVGFXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(3-methylbenzyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 15.183007
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8047134
• LogD (pH = 7.4): 3.3699048
• Log P: 5.033905
• 摩尔折射率: 115.9867 cm^3
• 极化性: 45.084938 Å^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.63