5-oxo-N-(1-phenylpiperidin-4-yl)-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 512503
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(CC2)c2ccccc2)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-14(2)22-13-15(12-18(22)23)19(24)20-16-8-10-21(11-9-16)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3,(H,20,24)
• InChIKey: YVBNBWOKEYAUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-(1-phenylpiperidin-4-yl)-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-5-oxo-N-(1-phenyl-4-piperidinyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8228245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9187903
• LogD (pH = 7.4): 1.1273332
• Log P: 1.1307615
• 摩尔折射率: 95.0764 cm^3
• 极化性: 36.368706 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: 1.09
• LOG S: -2.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4