N-[(4-methoxyphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 405401
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-26-18-9-7-16(8-10-18)15-21-20(25)23-13-3-2-5-17(23)11-14-22-12-4-6-19(22)24/h7-10,17H,2-6,11-15H2,1H3,(H,21,25)
• InChIKey: YTJLXILJHJWHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-methoxybenzyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.122224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3166307
• LogD (pH = 7.4): 1.316631
• Log P: 1.316631
• 摩尔折射率: 100.7717 cm^3
• 极化性: 38.886234 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6