1-[2-(dimethylamino)ethyl]-5-oxo-N-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 387496
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(CC2)c2ccccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)12-13-24-15-16(14-19(24)25)20(26)21-17-8-10-23(11-9-17)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3,(H,21,26)
• InChIKey: OMTRVAANUYXLKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.84625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6906235
• LogD (pH = 7.4): -0.7267668
• Log P: 0.37602305
• 摩尔折射率: 103.9281 cm^3
• 极化性: 39.737076 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.12
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6