1-{[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 355959
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H32N6O/c1-22-10-12-24(13-11-22)14-17-20-21-18(23(17)2)15-6-8-25(9-7-15)19(26)16-4-3-5-16/h15-16H,3-14H2,1-2H3
• InChIKey: VHHVBDKVGYPASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-({5-[1-(cyclobutylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2503831
• LogD (pH = 7.4): -0.51630706
• Log P: 0.040632777
• 摩尔折射率: 104.4839 cm^3
• 极化性: 39.566463 Å^3
• 极化表面积: 57.5 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: 0.23
• LOG S: -3.33
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4