1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 776999
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CCC(c3nc(no3)C(C)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-11(2)9-14-10-15(24-20-14)18(23)22-7-5-13(6-8-22)17-19-16(12(3)4)21-25-17/h10-13H,5-9H2,1-4H3
• InChIKey: YKQUNZZLHFPTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0828645
• LogD (pH = 7.4): 3.0828652
• Log P: 3.0828652
• 摩尔折射率: 95.2961 cm^3
• 极化性: 35.136402 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5