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

• ChemBase编号: 791049
• 分子式: C19H36N6
• 平均质量: 348.52934
• 单一同位素质量: 348.30014518
• SMILES: n1(c(nnc1C1CCN(CC1)CCCCC)CN1CCN(CC1)C)C
• Canonical SMILES: CCCCCN1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H36N6/c1-4-5-6-9-24-10-7-17(8-11-24)19-21-20-18(23(19)3)16-25-14-12-22(2)13-15-25/h17H,4-16H2,1-3H3
• InChIKey: KVWAFFMAUUDPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2675657
• LogD (pH = 7.4): -1.0767756
• Log P: 1.3578413
• 摩尔折射率: 106.6871 cm^3
• 极化性: 40.53491 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7