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

• ChemBase编号: 349121
• 分子式: C21H36N6O2
• 平均质量: 404.54954
• 单一同位素质量: 404.28997442
• SMILES: c1(nc(on1)CCC)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H36N6O2/c1-3-5-19-22-21(23-29-19)26-10-7-18(8-11-26)27-9-4-6-17(16-27)20(28)25-14-12-24(2)13-15-25/h17-18H,3-16H2,1-2H3
• InChIKey: UWKHSTYNZPOMQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3346148
• LogD (pH = 7.4): -0.6154582
• Log P: 1.4496241
• 摩尔折射率: 116.062 cm^3
• 极化性: 43.574764 Å^3
• 极化表面积: 68.95 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: 0.91
• LOG S: -2.93
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 5