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

• ChemBase编号: 379883
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H36N4O2/c1-21-7-3-4-9-25(21)20-29-15-11-23(12-16-29)18-30(19-24-8-5-13-28-17-24)27(33)22(2)31-14-6-10-26(31)32/h3-5,7-9,13,17,22-23H,6,10-12,14-16,18-20H2,1-2H3
• InChIKey: KDVRSWWCEQPYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80140173
• LogD (pH = 7.4): 0.7541157
• Log P: 2.563326
• 摩尔折射率: 131.7273 cm^3
• 极化性: 50.895714 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8