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

• ChemBase编号: 318754
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-25-18-6-2-4-16(20(18)24)13-22-11-3-5-15(12-22)19(23)14-7-9-17(21)10-8-14/h2,4,6-10,15,24H,3,5,11-13H2,1H3
• InChIKey: AHGNSQOQQSWKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.356228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.182854
• LogD (pH = 7.4): 2.922818
• Log P: 3.670153
• 摩尔折射率: 99.8946 cm^3
• 极化性: 38.649845 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: 4.05
• LOG S: -3.6
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4