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

• ChemBase编号: 698797
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: N(C(=O)CCC1(CC1)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCC1(C)CC1
• InChI: InChI=1S/C27H37N3O/c1-22-6-3-4-8-25(22)21-29-16-10-23(11-17-29)19-30(20-24-7-5-15-28-18-24)26(31)9-12-27(2)13-14-27/h3-8,15,18,23H,9-14,16-17,19-21H2,1-2H3
• InChIKey: PVDUXBKWOWHOAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99744993
• LogD (pH = 7.4): 2.5529692
• Log P: 4.3621793
• 摩尔折射率: 127.6883 cm^3
• 极化性: 49.717674 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: 4.4
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9