1-tert-butyl-5-oxo-N-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 392520
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(CC2)c2ccccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-20(2,3)23-14-15(13-18(23)24)19(25)21-16-9-11-22(12-10-16)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,21,25)
• InChIKey: GLVYYIKGANEHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-5-oxo-N-(1-phenyl-4-piperidinyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.855428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1993669
• LogD (pH = 7.4): 1.4079099
• Log P: 1.4113382
• 摩尔折射率: 99.7146 cm^3
• 极化性: 38.209538 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4