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

• ChemBase编号: 820567
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: N(C(=O)CCN1C(=O)CCC1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCN1CCCC1=O
• InChI: InChI=1S/C27H41N3O2/c1-22-7-2-3-8-24(22)14-19-28-17-12-23(13-18-28)21-30(25-9-4-5-10-25)27(32)15-20-29-16-6-11-26(29)31/h2-3,7-8,23,25H,4-6,9-21H2,1H3
• InChIKey: FJNZUUQGKFJUST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0484625
• LogD (pH = 7.4): 1.4873706
• Log P: 3.368137
• 摩尔折射率: 130.6453 cm^3
• 极化性: 50.608982 Å^3
• 极化表面积: 43.86 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: 4.19
• LOG S: -3.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9