1-methyl-4-{1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 787682
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)cn(nc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C21H34N6O2/c1-23-10-12-26(13-11-23)20(28)17-4-3-7-27(16-17)19-5-8-25(9-6-19)21(29)18-14-22-24(2)15-18/h14-15,17,19H,3-13,16H2,1-2H3
• InChIKey: GXXOMUCJRIKNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.3686123
• LogD (pH = 7.4): -2.7114542
• Log P: -0.55754834
• 摩尔折射率: 125.1779 cm^3
• 极化性: 43.29392 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.88
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 3