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

• ChemBase编号: 467945
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H19ClN2O3/c19-15-10-13(3-4-16(15)22)11-17(23)21-8-5-18(24,6-9-21)14-2-1-7-20-12-14/h1-4,7,10,12,22,24H,5-6,8-9,11H2
• InChIKey: BBMMJPDWBLANPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9334965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.244444
• LogD (pH = 7.4): 1.189075
• Log P: 1.300512
• 摩尔折射率: 91.8365 cm^3
• 极化性: 35.52025 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: 1.03
• LOG S: -2.03
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3