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

• ChemBase编号: 393966
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-25-18-9-6-15(19(23)11-18)12-22-10-2-3-16(13-22)20(24)14-4-7-17(21)8-5-14/h4-9,11,16,23H,2-3,10,12-13H2,1H3
• InChIKey: XPWPIXMZWPXIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.07049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2089152
• LogD (pH = 7.4): 2.9217877
• Log P: 3.3921063
• 摩尔折射率: 99.8946 cm^3
• 极化性: 38.648346 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: 4.3
• LOG S: -3.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4