1-methyl-4-{1-[1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-4-yl]ethyl}piperazine

• ChemBase编号: 384604
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-5-16-19-20-17(25-16)18(24)23-8-6-15(7-9-23)14(2)22-12-10-21(3)11-13-22/h14-15H,4-13H2,1-3H3
• InChIKey: RSLBWELJRXHVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6851363
• LogD (pH = 7.4): -1.270715
• Log P: 0.6494936
• 摩尔折射率: 99.7392 cm^3
• 极化性: 37.4444 Å^3
• 极化表面积: 65.71 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: 0.28
• LOG S: -3.3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5