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

• ChemBase编号: 651646
• 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(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl)O
• InChI: InChI=1S/C21H24ClNO3/c1-14-10-17(22)5-7-19(14)21(25)15-4-3-9-23(12-15)13-16-11-18(26-2)6-8-20(16)24/h5-8,10-11,15,24H,3-4,9,12-13H2,1-2H3
• InChIKey: RTLGAFVFCISHEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.311657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7313527
• LogD (pH = 7.4): 3.4745603
• Log P: 4.167192
• 摩尔折射率: 104.9358 cm^3
• 极化性: 40.411915 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: -4.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4