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

• ChemBase编号: 718084
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H30N6O/c1-24-12-14-26(15-13-24)16-19-22-23-20(25(19)2)17-8-10-27(11-9-17)21(28)18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
• InChIKey: GVDGWTHHRXJYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-benzoylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-benzoylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(1-benzoylpiperidin-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): -1.6205734
• LogD (pH = 7.4): 0.113502495
• Log P: 0.67044234
• 摩尔折射率: 113.1542 cm^3
• 极化性: 42.300053 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: 0.01
• LOG S: -3.31
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4