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

• ChemBase编号: 517446
• 分子式: C22H26ClNO5
• 平均质量: 419.89854
• 单一同位素质量: 419.14995062
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C22H26ClNO5/c1-27-19-7-6-14(9-21(19)29-3)22(26)15-5-4-8-24(12-15)13-16-10-20(28-2)18(25)11-17(16)23/h6-7,9-11,15,25H,4-5,8,12-13H2,1-3H3
• InChIKey: ZHKHYQLTLJMOSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.169522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.309972
• LogD (pH = 7.4): 3.5981984
• Log P: 3.7253654
• 摩尔折射率: 112.821 cm^3
• 极化性: 43.70811 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.38
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4