2-(3-chloro-4-hydroxyphenyl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 319254
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(CC(CNC(=O)Cc2cc(c(cc2)O)Cl)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C18H27ClN2O2/c1-13(2)11-21-7-3-4-15(12-21)10-20-18(23)9-14-5-6-17(22)16(19)8-14/h5-6,8,13,15,22H,3-4,7,9-12H2,1-2H3,(H,20,23)
• InChIKey: SYZBZWJMCBFEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[(1-isobutylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9275384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18090768
• LogD (pH = 7.4): 1.2160672
• Log P: 1.7643209
• 摩尔折射率: 94.7847 cm^3
• 极化性: 36.918716 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6