1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 517913
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)CCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O4/c1-28-18-7-4-16(5-8-18)10-13-24-15-17(6-9-20(24)26)21(27)22-11-14-23-12-2-3-19(23)25/h4-5,7-8,17H,2-3,6,9-15H2,1H3,(H,22,27)
• InChIKey: YSSZXGHXJCERMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.540528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21202558
• LogD (pH = 7.4): 0.21202573
• Log P: 0.21202573
• 摩尔折射率: 105.5768 cm^3
• 极化性: 40.821594 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7