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

• ChemBase编号: 738458
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H31N7/c1-24-11-13-27(14-12-24)16-19-22-23-20(25(19)2)17-6-9-26(10-7-17)15-18-5-3-4-8-21-18/h3-5,8,17H,6-7,9-16H2,1-2H3
• InChIKey: IYOKJCNVGVHDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylmethyl)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): -4.028135
• LogD (pH = 7.4): -0.6969681
• Log P: 0.17764613
• 摩尔折射率: 110.146 cm^3
• 极化性: 41.85927 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: -0.17
• LOG S: -0.75
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5