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

• ChemBase编号: 523987
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)O)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-25-19-8-7-14(10-18(19)23)12-22-9-3-5-16(13-22)20(24)15-4-2-6-17(21)11-15/h2,4,6-8,10-11,16,23H,3,5,9,12-13H2,1H3
• InChIKey: NXYTXBFTYJFRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1428235
• LogD (pH = 7.4): 3.736339
• Log P: 4.0407076
• 摩尔折射率: 99.8946 cm^3
• 极化性: 38.647144 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