1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 354844
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H32N2O3/c1-16(2,3)12-19-8-4-7-17(22,15(19)21)13-18-9-5-14(11-20)6-10-18/h14,20,22H,4-13H2,1-3H3
• InChIKey: JERFFNPMJUGDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.446283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5687973
• LogD (pH = 7.4): -1.069047
• Log P: 0.7131363
• 摩尔折射率: 87.9162 cm^3
• 极化性: 34.562317 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.56
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5