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

• ChemBase编号: 707987
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: C(=O)(C1CN(Cc2c(c(OC)ccc2)O)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-25-18-9-3-6-16(20(18)24)13-22-10-4-7-15(12-22)19(23)14-5-2-8-17(21)11-14/h2-3,5-6,8-9,11,15,24H,4,7,10,12-13H2,1H3
• InChIKey: BHTYXZJYPWRIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.349576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1991879
• LogD (pH = 7.4): 2.9421241
• Log P: 3.6764216
• 摩尔折射率: 99.8946 cm^3
• 极化性: 38.647377 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: -3.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4