4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 747270
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)OC)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)Cl)cc(c1O)OC
• InChI: InChI=1S/C21H24ClNO4/c1-26-18-9-14(10-19(27-2)21(18)25)12-23-8-4-6-16(13-23)20(24)15-5-3-7-17(22)11-15/h3,5,7,9-11,16,25H,4,6,8,12-13H2,1-2H3
• InChIKey: NFMUYGRNMUBNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: (3-chlorophenyl)[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.3280945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9910372
• LogD (pH = 7.4): 3.5781977
• Log P: 3.7658882
• 摩尔折射率: 106.3578 cm^3
• 极化性: 41.17573 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -3.71
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4