2-(2-chlorophenyl)-2-hydroxy-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 790975
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H20ClN3O2/c1-20-11-8-19-16(20)12-6-9-21(10-7-12)17(23)15(22)13-4-2-3-5-14(13)18/h2-5,8,11-12,15,22H,6-7,9-10H2,1H3
• InChIKey: BIROLUFNTKWLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(2-chlorophenyl)-2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.246164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9423726
• LogD (pH = 7.4): 1.6056232
• Log P: 1.6382627
• 摩尔折射率: 89.2126 cm^3
• 极化性: 34.375206 Å^3
• 极化表面积: 58.36 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: 1.56
• LOG S: -2.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3