2-methyl-2-(methylamino)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 747136
• 分子式: C15H31N3O
• 平均质量: 269.42614
• 单一同位素质量: 269.24671263
• SMILES: C(=O)(NCC1CN(CC(C)C)CCC1)C(NC)(C)C
• Canonical SMILES: CNC(C(=O)NCC1CCCN(C1)CC(C)C)(C)C
• InChI: InChI=1S/C15H31N3O/c1-12(2)10-18-8-6-7-13(11-18)9-17-14(19)15(3,4)16-5/h12-13,16H,6-11H2,1-5H3,(H,17,19)
• InChIKey: SDKYMYRROLHANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(methylamino)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-2-(methylamino)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}propanamide
• 别名: N~1~-[(1-isobutylpiperidin-3-yl)methyl]-N~2~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 16.09677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.0170016
• LogD (pH = 7.4): -2.5125954
• Log P: 1.4766352
• 摩尔折射率: 80.6186 cm^3
• 极化性: 31.894749 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.38
• LOG S: -2.34
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6