N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 435355
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCC1CCCN(C1)C)C
• InChI: InChI=1S/C16H27N3O2/c1-12(2)9-14-10-15(21-18-14)16(20)17-7-6-13-5-4-8-19(3)11-13/h10,12-13H,4-9,11H2,1-3H3,(H,17,20)
• InChIKey: CDZPANCSHWXRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(1-methylpiperidin-3-yl)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.463625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5309559
• LogD (pH = 7.4): -0.17354989
• Log P: 1.8275781
• 摩尔折射率: 84.5907 cm^3
• 极化性: 31.976265 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.72
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6