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

• ChemBase编号: 416681
• 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)c(nc[nH]1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C21H34N6O2/c1-16-19(23-15-22-16)21(29)25-8-5-18(6-9-25)27-7-3-4-17(14-27)20(28)26-12-10-24(2)11-13-26/h15,17-18H,3-14H2,1-2H3,(H,22,23)
• InChIKey: LCJMRIQHFGVZEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.940796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0040717
• LogD (pH = 7.4): -3.2892444
• Log P: -1.2211677
• 摩尔折射率: 113.6983 cm^3
• 极化性: 43.305473 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: -0.01
• LOG S: -3.44
• 极化表面积: 75.78 Å^2
• 可自由旋转的化学键: 3