1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 558080
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1ncccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccccn1)CC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-16(2,3)13-20-10-6-8-17(22,15(20)21)12-18-11-14-7-4-5-9-19-14/h4-5,7,9,18,22H,6,8,10-13H2,1-3H3
• InChIKey: RWEMUTOQSGQNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(2-pyridinylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8928007
• LogD (pH = 7.4): 0.75370896
• Log P: 1.1397007
• 摩尔折射率: 86.0127 cm^3
• 极化性: 34.150124 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.4
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6