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

• ChemBase编号: 352484
• 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(cc(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(O)ccc1CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-14-10-17(22)6-8-19(14)21(25)16-4-3-9-23(13-16)12-15-5-7-18(24)11-20(15)26-2/h5-8,10-11,16,24H,3-4,9,12-13H2,1-2H3
• InChIKey: KYGDESMTSUOIRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.45096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5485892
• LogD (pH = 7.4): 4.187759
• Log P: 4.4155793
• 摩尔折射率: 104.9358 cm^3
• 极化性: 40.412827 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: 4.85
• LOG S: -4.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4