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

• ChemBase编号: 563644
• 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)CNCc1cnccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-16(2,3)13-20-9-5-7-17(22,15(20)21)12-19-11-14-6-4-8-18-10-14/h4,6,8,10,19,22H,5,7,9,11-13H2,1-3H3
• InChIKey: IPGWRVMZORDRQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6298777
• LogD (pH = 7.4): 0.08441899
• Log P: 1.0582287
• 摩尔折射率: 86.5349 cm^3
• 极化性: 34.149292 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: -2.26
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6