1-[(1-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 501367
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1nc(cn1CC1CCN(c2nc(cnc2C)C)CC1)CN1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1nnn(c1)CC1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H32N8/c1-15-11-22-16(2)20(23-15)27-9-3-17(4-10-27)12-28-14-19(24-25-28)13-26-7-5-18(21)6-8-26/h11,14,17-18H,3-10,12-13,21H2,1-2H3
• InChIKey: YJHTWIKOVUXZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[(1-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-[(1-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5667465
• LogD (pH = 7.4): -2.666146
• Log P: 0.054656584
• 摩尔折射率: 122.671 cm^3
• 极化性: 42.344143 Å^3
• 极化表面积: 88.99 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: 0.59
• LOG S: -1.5
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5