N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 370513
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(ccc2C)Cl)CC1)O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C18H23ClN4O2/c1-12-3-4-14(19)11-15(12)21-18(25)23-8-5-13(6-9-23)16(24)17-20-7-10-22(17)2/h3-4,7,10-11,13,16,24H,5-6,8-9H2,1-2H3,(H,21,25)
• InChIKey: HJPKCRBHQQQBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.984924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9728001
• LogD (pH = 7.4): 2.327661
• Log P: 2.335691
• 摩尔折射率: 99.3158 cm^3
• 极化性: 37.26934 Å^3
• 极化表面积: 70.39 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: 2.17
• LOG S: -3.7
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3