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

• ChemBase编号: 565176
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-2-26-19-7-3-5-17(21(19)25)14-23-12-4-6-16(13-23)20(24)15-8-10-18(22)11-9-15/h3,5,7-11,16,25H,2,4,6,12-14H2,1H3
• InChIKey: QMHPKDVWTHFUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• 别名: (4-chlorophenyl)[1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.346606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5414935
• LogD (pH = 7.4): 3.2813642
• Log P: 4.021881
• 摩尔折射率: 104.6432 cm^3
• 极化性: 40.490063 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: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4