1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 587826
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-15(24)20(16-6-3-2-4-7-16)10-12-22(13-11-20)19(25)18-9-5-8-17(14-23)21-18/h2-9,23H,10-14H2,1H3
• InChIKey: KHWVTWSUPBUUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-(1-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.140753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8460865
• LogD (pH = 7.4): 1.8460926
• Log P: 1.8460927
• 摩尔折射率: 95.2236 cm^3
• 极化性: 36.552456 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.23
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4