(5-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 493292
• 分子式: C22H26ClNO3
• 平均质量: 387.89974
• 单一同位素质量: 387.16012138
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClNO3/c1-2-27-21-10-5-16(12-19(21)15-25)13-24-11-3-4-18(14-24)22(26)17-6-8-20(23)9-7-17/h5-10,12,18,25H,2-4,11,13-15H2,1H3
• InChIKey: JSMRXBUJVYNQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• 别名: (4-chlorophenyl){1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.666403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6475827
• LogD (pH = 7.4): 3.3805087
• Log P: 3.9337313
• 摩尔折射率: 109.4782 cm^3
• 极化性: 42.338562 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5