N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 778382
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N(C(=O)C1CC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-5-2-3-7-23(19)18-26-13-10-20(11-14-26)16-27(24(28)22-8-9-22)17-21-6-4-12-25-15-21/h2-7,12,15,20,22H,8-11,13-14,16-18H2,1H3
• InChIKey: HIMGQKRVLQBIIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.064233474
• LogD (pH = 7.4): 1.6197518
• Log P: 3.428962
• 摩尔折射率: 114.0371 cm^3
• 极化性: 44.181458 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7