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

• ChemBase编号: 694432
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C(c2ccc(cc2)Cl)O)CC1
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCC(CC1)c1nccn1C(C)C)O
• InChI: InChI=1S/C19H24ClN3O2/c1-13(2)23-12-9-21-18(23)15-7-10-22(11-8-15)19(25)17(24)14-3-5-16(20)6-4-14/h3-6,9,12-13,15,17,24H,7-8,10-11H2,1-2H3
• InChIKey: FJUNVRASHYHOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-hydroxy-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(4-chlorophenyl)-2-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.411588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7427139
• LogD (pH = 7.4): 2.3825762
• Log P: 2.4116457
• 摩尔折射率: 98.38 cm^3
• 极化性: 38.039722 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.92
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4