6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 477318
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c25-19-8-4-13-23(19)14-5-15-24-16-18(9-10-20(24)26)21(27)22-12-11-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,22,27)
• InChIKey: JSYNBVFEOPMKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.612093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4296565
• LogD (pH = 7.4): 0.42965674
• Log P: 0.42965674
• 摩尔折射率: 103.979 cm^3
• 极化性: 40.127163 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8