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

• ChemBase编号: 530135
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C(O)(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C(O)(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-15(2)12-16-7-9-17(10-8-16)13-22-11-5-6-18(14-22)21-19(23)20(3,4)24/h7-10,15,18,24H,5-6,11-14H2,1-4H3,(H,21,23)
• InChIKey: OFKFQFDAABAKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: 2-hydroxy-2-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: 2-hydroxy-N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.282542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.925539
• LogD (pH = 7.4): 2.671925
• Log P: 3.27593
• 摩尔折射率: 98.9067 cm^3
• 极化性: 38.660496 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: 4.26
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5