2-(3-chloro-4-hydroxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 689079
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O3/c1-13-2-5-17(21-12-13)19(25)6-8-22(9-7-19)18(24)11-14-3-4-16(23)15(20)10-14/h2-5,10,12,23,25H,6-9,11H2,1H3
• InChIKey: PNIWZTUOXNOMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.93378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.079606
• LogD (pH = 7.4): 2.087355
• Log P: 2.1997838
• 摩尔折射率: 96.5057 cm^3
• 极化性: 37.282173 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.52
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3