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

• ChemBase编号: 624066
• 分子式: C20H21Cl2NO3
• 平均质量: 394.29164
• 单一同位素质量: 393.0898489
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)Cl)cc(c1O)Cl
• InChI: InChI=1S/C20H21Cl2NO3/c1-26-18-9-13(8-17(22)20(18)25)11-23-7-3-5-15(12-23)19(24)14-4-2-6-16(21)10-14/h2,4,6,8-10,15,25H,3,5,7,11-12H2,1H3
• InChIKey: UIPGFDHUYANJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.493086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.156871
• LogD (pH = 7.4): 4.470405
• Log P: 4.481225
• 摩尔折射率: 104.6994 cm^3
• 极化性: 40.555405 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4