2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-3-methoxyphenol

• ChemBase编号: 373356
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: c1(CN2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl)O
• InChI: InChI=1S/C21H24ClNO3/c1-14-11-16(22)8-9-17(14)21(25)15-5-4-10-23(12-15)13-18-19(24)6-3-7-20(18)26-2/h3,6-9,11,15,24H,4-5,10,12-13H2,1-2H3
• InChIKey: NOKDNSHRGFDHBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.00664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8386453
• LogD (pH = 7.4): 3.5656452
• Log P: 3.9510288
• 摩尔折射率: 104.9358 cm^3
• 极化性: 40.41307 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: 4.8
• LOG S: -4.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4