1-{1-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidine-3-carbonyl}-4-methylpiperazine

• ChemBase编号: 445115
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: n1c(noc1C1CC1)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)c1noc(n1)C1CC1
• InChI: InChI=1S/C21H34N6O2/c1-24-11-13-25(14-12-24)20(28)17-3-2-8-27(15-17)18-6-9-26(10-7-18)21-22-19(29-23-21)16-4-5-16/h16-18H,2-15H2,1H3
• InChIKey: SUBXEYDBACXNOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6996944
• LogD (pH = 7.4): -0.9800624
• Log P: 1.0843158
• 摩尔折射率: 114.2333 cm^3
• 极化性: 42.853264 Å^3
• 极化表面积: 68.95 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 4