2-chloro-6-methoxy-4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 759248
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)O)Cl)CCC2)n(ccn1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2nccn2C)cc(c1O)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-21-7-5-20-18(21)16(23)13-4-3-6-22(11-13)10-12-8-14(19)17(24)15(9-12)25-2/h5,7-9,13,24H,3-4,6,10-11H2,1-2H3
• InChIKey: RPPIBOABHFNUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 8.490399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1111524
• LogD (pH = 7.4): 2.3709967
• Log P: 2.3667958
• 摩尔折射率: 97.2233 cm^3
• 极化性: 37.291367 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.16
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5