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

• ChemBase编号: 541587
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-14-11-17(22)8-9-18(14)20(24)15-6-4-10-23(12-15)13-16-5-3-7-19(26-2)21(16)25/h3,5,7-9,11,15,25H,4,6,10,12-13H2,1-2H3
• InChIKey: WMOHGZJBKWVWKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.352561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.705188
• LogD (pH = 7.4): 3.446808
• Log P: 4.18703
• 摩尔折射率: 104.9358 cm^3
• 极化性: 40.41433 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: 4.55
• LOG S: -4.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4