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

• ChemBase编号: 665948
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H18ClN3O2/c17-13-8-11(3-4-14(13)21)9-15(22)20-7-1-2-12(10-20)16-18-5-6-19-16/h3-6,8,12,21H,1-2,7,9-10H2,(H,18,19)
• InChIKey: PHMNSJGYBOVLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9475126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2244786
• LogD (pH = 7.4): 1.8286654
• Log P: 1.8355448
• 摩尔折射率: 84.8046 cm^3
• 极化性: 32.621468 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.21
• LOG S: -1.99
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3