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

• ChemBase编号: 824680
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H31N7/c1-16-14-18(4-7-21-16)27-8-5-17(6-9-27)20-23-22-19(25(20)3)15-26-12-10-24(2)11-13-26/h4,7,14,17H,5-6,8-13,15H2,1-3H3
• InChIKey: ZCBQHHZJOHVJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({4-methyl-5-[1-(2-methylpyridin-4-yl)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): -3.3672154
• LogD (pH = 7.4): -1.4352723
• Log P: 0.3941915
• 摩尔折射率: 111.1456 cm^3
• 极化性: 41.392483 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.57
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4