N-(1-hydroxy-2-methylpropan-2-yl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 441121
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(NC(CO)(C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: OCC(NC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C24H32N2O3/c1-24(2,18-27)25-23(28)20-8-10-21(11-9-20)29-22-13-16-26(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,22,27H,12-18H2,1-2H3,(H,25,28)
• InChIKey: OPOJBISGCKHWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.647612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17706108
• LogD (pH = 7.4): 1.4826671
• Log P: 2.936881
• 摩尔折射率: 116.6643 cm^3
• 极化性: 45.029648 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8