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

• ChemBase编号: 483094
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCN1CCCC1=O
• InChI: InChI=1S/C27H36N4O2/c1-22-6-2-3-8-25(22)21-29-15-10-23(11-16-29)19-31(20-24-7-4-13-28-18-24)27(33)12-17-30-14-5-9-26(30)32/h2-4,6-8,13,18,23H,5,9-12,14-17,19-21H2,1H3
• InChIKey: IEPUMEOOEMKMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-(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): -1.1331543
• LogD (pH = 7.4): 0.42236415
• Log P: 2.2315743
• 摩尔折射率: 131.9328 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.0
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9