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

• ChemBase编号: 530124
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C2CCN(CC2)C(C)C)CCCC1
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N1CCCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)17-20-18(25-21-17)16-7-5-6-10-23(16)19(24)15-8-11-22(12-9-15)14(3)4/h13-16H,5-12H2,1-4H3
• InChIKey: NJAVBGFLBREELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36856353
• LogD (pH = 7.4): 1.1276551
• Log P: 3.0572
• 摩尔折射率: 99.4218 cm^3
• 极化性: 37.94859 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4