5-chloro-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 681509
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(C(=O)N2CCC(C(c3n(ccn3)C)O)CC2)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H20ClN3O3/c1-20-9-6-19-16(20)15(23)11-4-7-21(8-5-11)17(24)13-3-2-12(18)10-14(13)22/h2-3,6,9-11,15,22-23H,4-5,7-8H2,1H3
• InChIKey: QAZWIDKMSREKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 5-chloro-2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}phenol
• 别名: 5-chloro-2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.4430885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7473125
• LogD (pH = 7.4): 1.8263394
• Log P: 1.9607034
• 摩尔折射率: 91.7942 cm^3
• 极化性: 34.811424 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.28
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3