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

• ChemBase编号: 451459
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nc[nH]2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H30N8O/c1-14-17(21-13-20-14)19(28)27-6-4-15(5-7-27)18-23-22-16(25(18)3)12-26-10-8-24(2)9-11-26/h13,15H,4-12H2,1-3H3,(H,20,21)
• InChIKey: SSWYMTSMYSUJGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.924305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8191144
• LogD (pH = 7.4): -1.955708
• Log P: -1.3966564
• 摩尔折射率: 110.578 cm^3
• 极化性: 40.91318 Å^3
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.5
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 4