3-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 513109
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-22(21-6-2-1-3-7-21)9-11-24(30)27-15-12-19(13-16-27)8-10-23(29)26-18-20-5-4-14-25-17-20/h1-7,14,17,19H,8-13,15-16,18H2,(H,26,29)
• InChIKey: QKQDGPFXUJHTAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5534412
• LogD (pH = 7.4): 1.6249667
• Log P: 1.6259805
• 摩尔折射率: 115.7023 cm^3
• 极化性: 44.701294 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.12
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 9