3-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 395340
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C23H29N3O2/c1-17-5-7-21(18(2)14-17)23(28)26-12-9-19(10-13-26)6-8-22(27)25-16-20-4-3-11-24-15-20/h3-5,7,11,14-15,19H,6,8-10,12-13,16H2,1-2H3,(H,25,27)
• InChIKey: NFJAVJWYEMJCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(2,4-dimethylbenzoyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.18538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8553565
• LogD (pH = 7.4): 2.9268823
• Log P: 2.927896
• 摩尔折射率: 111.7448 cm^3
• 极化性: 42.43483 Å^3
• 极化表面积: 62.3 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: 2.08
• LOG S: -5.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6