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

• ChemBase编号: 707810
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H32N2O2/c1-14-6-10-18(11-7-14)13-17(21)8-5-9-19(15(17)20)12-16(2,3)4/h14,21H,5-13H2,1-4H3
• InChIKey: XYAVMQRPCHAFED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3325883
• LogD (pH = 7.4): -0.1127072
• Log P: 2.0718613
• 摩尔折射率: 86.0645 cm^3
• 极化性: 33.935722 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -1.83
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4