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

• ChemBase编号: 520221
• 分子式: C19H32N8
• 平均质量: 372.51098
• 单一同位素质量: 372.27499306
• SMILES: n1(c(nnc1C1CCN(Cc2c(nc[nH]2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H32N8/c1-15-17(21-14-20-15)12-26-6-4-16(5-7-26)19-23-22-18(25(19)3)13-27-10-8-24(2)9-11-27/h14,16H,4-13H2,1-3H3,(H,20,21)
• InChIKey: AXJHEQIJCUVXDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.552252
• LogD (pH = 7.4): -1.9606754
• Log P: -0.7532521
• 摩尔折射率: 110.2489 cm^3
• 极化性: 41.337368 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.71
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5