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

• ChemBase编号: 735652
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1(c(ncc1)C)CC1CN(C(=O)Cc2cc(c(cc2)O)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H22ClN3O2/c1-13-20-6-8-21(13)11-15-3-2-7-22(12-15)18(24)10-14-4-5-17(23)16(19)9-14/h4-6,8-9,15,23H,2-3,7,10-12H2,1H3
• InChIKey: WTYLQJKRVMSIPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.033414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0779886
• LogD (pH = 7.4): 1.7373316
• Log P: 1.680827
• 摩尔折射率: 94.2993 cm^3
• 极化性: 36.216972 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: 1.64
• LOG S: -2.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4