1-methyl-4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperazine

• ChemBase编号: 829994
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ccc2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H33N7/c1-17-5-4-6-19(22-17)15-27-9-7-18(8-10-27)21-24-23-20(26(21)3)16-28-13-11-25(2)12-14-28/h4-6,18H,7-16H2,1-3H3
• InChIKey: VNTDVINDTDTZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(4-methyl-5-{1-[(6-methylpyridin-2-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-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]piperazine
• 别名: 1-methyl-4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0022316
• LogD (pH = 7.4): -0.6237532
• Log P: 0.3090163
• 摩尔折射率: 114.7375 cm^3
• 极化性: 43.625107 Å^3
• 极化表面积: 53.32 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: 0
• Log P: 0.29
• LOG S: -1.25
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5