2-oxo-1-phenyl-N-[2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 418487
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(=O)N(CCC1C(=O)NCCN1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCN1CCCCC1
• InChI: InChI=1S/C18H25N3O2/c22-17(19-10-14-20-11-5-2-6-12-20)16-9-13-21(18(16)23)15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,22)
• InChIKey: PPONRLADCCTODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-[2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-[2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1250925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4273309
• LogD (pH = 7.4): 0.34206954
• Log P: 1.3224483
• 摩尔折射率: 90.1039 cm^3
• 极化性: 34.89984 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -1.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5