3-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 452964
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-20(24-16-18-5-4-12-23-15-18)9-8-17-10-13-25(14-11-17)22(28)21(27)19-6-2-1-3-7-19/h1-7,12,15,17H,8-11,13-14,16H2,(H,24,26)
• InChIKey: LYEOPSYBXDCUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[oxo(phenyl)acetyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.151384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6881727
• LogD (pH = 7.4): 1.7596982
• Log P: 1.7607119
• 摩尔折射率: 106.6039 cm^3
• 极化性: 41.01498 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.97
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7