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

• ChemBase编号: 844100
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-25-19-9-4-14(11-18(19)23)12-22-10-2-3-16(13-22)20(24)15-5-7-17(21)8-6-15/h4-9,11,16,23H,2-3,10,12-13H2,1H3
• InChIKey: BCOUDMQSZGWJTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1218529
• LogD (pH = 7.4): 3.7252696
• Log P: 4.0407076
• 摩尔折射率: 99.8946 cm^3
• 极化性: 38.649612 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: 4.1
• LOG S: -3.6
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4