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

• ChemBase编号: 778399
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2cc(c(c(c2)OC)O)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccc(cc2C)Cl)cc(c1O)OC
• InChI: InChI=1S/C22H26ClNO4/c1-14-9-17(23)6-7-18(14)21(25)16-5-4-8-24(13-16)12-15-10-19(27-2)22(26)20(11-15)28-3/h6-7,9-11,16,26H,4-5,8,12-13H2,1-3H3
• InChIKey: CLUZLXSBARIAQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.328405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4828427
• LogD (pH = 7.4): 4.0802875
• Log P: 4.2747188
• 摩尔折射率: 111.399 cm^3
• 极化性: 42.941387 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: 4.39
• LOG S: -4.13
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4