N-[(2-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 754005
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)NCc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)NCc1ccccc1C
• InChI: InChI=1S/C20H29N3O2/c1-16-7-2-3-8-17(16)15-21-20(25)23-13-5-4-9-18(23)11-14-22-12-6-10-19(22)24/h2-3,7-8,18H,4-6,9-15H2,1H3,(H,21,25)
• InChIKey: JOPYZAWQCUTAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-methylbenzyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.377476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9877234
• LogD (pH = 7.4): 1.9877236
• Log P: 1.9877236
• 摩尔折射率: 99.3497 cm^3
• 极化性: 38.12509 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5