N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide

• ChemBase编号: 335976
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(NCC1CCN(CC(C)(C)C)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)NCC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)13-20-9-7-14(8-10-20)12-19-17(22)15-5-4-6-16(21)11-15/h4-6,11,14,21H,7-10,12-13H2,1-3H3,(H,19,22)
• InChIKey: XHSAAMPGIPZHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide
• 别名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-3-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.782169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56234217
• LogD (pH = 7.4): 0.5971059
• Log P: 1.7338383
• 摩尔折射率: 90.4254 cm^3
• 极化性: 34.81916 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: 3.14
• LOG S: -3.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5