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

• ChemBase编号: 564167
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)NCCc2ccc(cc2)OC)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-27-19-9-7-17(8-10-19)11-13-22-21(26)24-15-3-2-5-18(24)12-16-23-14-4-6-20(23)25/h7-10,18H,2-6,11-16H2,1H3,(H,22,26)
• InChIKey: GHBGINJMBHKREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.332616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6052917
• LogD (pH = 7.4): 1.6052922
• Log P: 1.6052922
• 摩尔折射率: 105.5267 cm^3
• 极化性: 40.727028 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7