1-[(5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-methylpiperazine

• ChemBase编号: 640401
• 分子式: C20H34N8
• 平均质量: 386.53756
• 单一同位素质量: 386.29064313
• SMILES: n1(c(nnc1C1CCN(Cc2n(cnc2)CC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCn1cncc1CN1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C20H34N8/c1-4-28-16-21-13-18(28)14-26-7-5-17(6-8-26)20-23-22-19(25(20)3)15-27-11-9-24(2)10-12-27/h13,16-17H,4-12,14-15H2,1-3H3
• InChIKey: KIPZFPSBZZNSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(5-{1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperazine
• 别名: 1-[(5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.7890496
• LogD (pH = 7.4): -1.4617375
• Log P: -0.3041382
• 摩尔折射率: 115.3027 cm^3
• 极化性: 43.173035 Å^3
• 极化表面积: 58.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.83
• 极化表面积: 58.25 Å^2
• 可自由旋转的化学键: 6