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

• ChemBase编号: 424841
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(Cc3ccncc3)CC2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H31N5O2/c1-23(2)11-12-25-15-17(13-19(25)26)20(27)22-18-5-9-24(10-6-18)14-16-3-7-21-8-4-16/h3-4,7-8,17-18H,5-6,9-15H2,1-2H3,(H,22,27)
• InChIKey: LBNGPEUEIJJMEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.8473115
• Log P: -1.0082965
• 摩尔折射率: 105.8853 cm^3
• 极化性: 41.064457 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.529721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.3724427

Provided by Chembridge

• Log P: -1.14
• LOG S: -0.96
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1