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

• ChemBase编号: 758846
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H19ClN2O2/c19-14-11-13(7-8-17(14)22)12-18(23)21-10-4-2-6-16(21)15-5-1-3-9-20-15/h1,3,5,7-9,11,16,22H,2,4,6,10,12H2
• InChIKey: HMXGEFAMNBFXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.93331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.186617
• LogD (pH = 7.4): 3.0915997
• Log P: 3.202478
• 摩尔折射率: 89.5877 cm^3
• 极化性: 34.88175 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3