2,2-diethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 430709
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: C1(C(C1)(CC)CC)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H39N3O/c1-4-28(5-2)17-26(28)27(32)31(20-24-10-8-14-29-18-24)19-23-12-15-30(16-13-23)21-25-11-7-6-9-22(25)3/h6-11,14,18,23,26H,4-5,12-13,15-17,19-21H2,1-3H3
• InChIKey: AMIYRKIPOAANHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-diethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: 2,2-diethyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.540434
• LogD (pH = 7.4): 3.0959554
• Log P: 4.9051657
• 摩尔折射率: 132.2628 cm^3
• 极化性: 51.5633 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7