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

• ChemBase编号: 405101
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)n[nH]cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H32N6O2/c1-23-11-13-25(14-12-23)19(27)16-3-2-8-26(15-16)17-5-9-24(10-6-17)20(28)18-4-7-21-22-18/h4,7,16-17H,2-3,5-6,8-15H2,1H3,(H,21,22)
• InChIKey: IFXIUNLEIPVBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.373455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1013894
• LogD (pH = 7.4): -2.4320507
• Log P: -0.56432
• 摩尔折射率: 109.5899 cm^3
• 极化性: 41.54007 Å^3
• 极化表面积: 75.78 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: 1
• Log P: -1.13
• LOG S: -2.38
• 极化表面积: 75.78 Å^2
• 可自由旋转的化学键: 3