2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 535131
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(C1CN(Cc2c(c(OCC)ccc2)O)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-2-26-19-10-4-7-17(21(19)25)14-23-11-5-8-16(13-23)20(24)15-6-3-9-18(22)12-15/h3-4,6-7,9-10,12,16,25H,2,5,8,11,13-14H2,1H3
• InChIKey: FVLYQEMLFKRDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• 别名: (3-chlorophenyl)[1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.33984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5578362
• LogD (pH = 7.4): 3.3006506
• Log P: 4.028145
• 摩尔折射率: 104.6432 cm^3
• 极化性: 40.487587 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -4.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4