1-methyl-4-{1-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 631630
• 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)[nH]nc(c1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H34N6O2/c1-16-14-19(23-22-16)21(29)25-8-5-18(6-9-25)27-7-3-4-17(15-27)20(28)26-12-10-24(2)11-13-26/h14,17-18H,3-13,15H2,1-2H3,(H,22,23)
• InChIKey: HFKFVYRZGRYSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.043448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4554663
• LogD (pH = 7.4): -2.8394668
• Log P: -1.1317592
• 摩尔折射率: 114.4309 cm^3
• 极化性: 43.29602 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: -0.67
• LOG S: -2.87
• 极化表面积: 75.78 Å^2
• 可自由旋转的化学键: 3