[3-(2-methylpropyl)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 609154
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(CC(C)C)(CO)CCC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCCC(C1)(CO)CC(C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-6-13-17-18-14(22-13)15(21)19-8-5-7-16(10-19,11-20)9-12(2)3/h12,20H,4-11H2,1-3H3
• InChIKey: TVBAEUWAXRHMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methylpropyl)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methylpropyl)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-3-yl]methanol
• 别名: {3-isobutyl-1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3871171
• LogD (pH = 7.4): 1.3871171
• Log P: 1.3871171
• 摩尔折射率: 85.5382 cm^3
• 极化性: 32.085514 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6