1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 532590
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(CC(=C)C)C)O
• Canonical SMILES: CC(=C)CN(CC1(O)CCCN(C1=O)CC1CCC1)C
• InChI: InChI=1S/C16H28N2O2/c1-13(2)10-17(3)12-16(20)8-5-9-18(15(16)19)11-14-6-4-7-14/h14,20H,1,4-12H2,2-3H3
• InChIKey: BDOADAIPSKZLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6306152
• LogD (pH = 7.4): 0.010092021
• Log P: 1.511929
• 摩尔折射率: 81.2193 cm^3
• 极化性: 31.852737 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.71
• LOG S: -1.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6