1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 758311
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-6-15-18-19-16(23-15)17(22)21-11-7-14(8-12-21)13(2)20-9-4-5-10-20/h13-14H,3-12H2,1-2H3
• InChIKey: ZNZMIEQGKISAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-4-(1-pyrrolidin-1-ylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.279532
• LogD (pH = 7.4): -1.7440023
• Log P: 1.2081715
• 摩尔折射率: 91.2301 cm^3
• 极化性: 34.07924 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.95
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5