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

• ChemBase编号: 330451
• 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)n(cnc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cncn1C
• InChI: InChI=1S/C21H34N6O2/c1-23-10-12-26(13-11-23)20(28)17-4-3-7-27(15-17)18-5-8-25(9-6-18)21(29)19-14-22-16-24(19)2/h14,16-18H,3-13,15H2,1-2H3
• InChIKey: FUFOYTHSLMUUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(1-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 1'-[(1-methyl-1H-imidazol-5-yl)carbonyl]-3-[(4-methylpiperazin-1-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): -5.88324
• LogD (pH = 7.4): -3.1649604
• Log P: -0.96020126
• 摩尔折射率: 114.0035 cm^3
• 极化性: 43.30045 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: -0.52
• LOG S: -3.0
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 3