4-hydroxy-3-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 483648
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(c1cc(c(cc1)O)C)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)11-20-8-4-5-15(12-20)10-19-18(22)16-6-7-17(21)14(3)9-16/h6-7,9,13,15,21H,4-5,8,10-12H2,1-3H3,(H,19,22)
• InChIKey: IQNNPZGUXUEYIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.771943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38627252
• LogD (pH = 7.4): 0.76887745
• Log P: 1.9011247
• 摩尔折射率: 90.9697 cm^3
• 极化性: 34.74179 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5