4-chloro-2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 392821
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)Cl)O)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H24ClNO4/c1-26-17-6-7-18(20(11-17)27-2)21(25)14-4-3-9-23(12-14)13-15-10-16(22)5-8-19(15)24/h5-8,10-11,14,24H,3-4,9,12-13H2,1-2H3
• InChIKey: SKSCJXHJCNFGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl](2,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 7.483734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.623675
• LogD (pH = 7.4): 3.226373
• Log P: 3.3746114
• 摩尔折射率: 106.3578 cm^3
• 极化性: 41.167095 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: 4.67
• LOG S: -3.59
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4