N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 416324
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1(c(nnc1)CNC1CCN(CC1)CC(C)C)C1CCCCC1
• Canonical SMILES: CC(CN1CCC(CC1)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C18H33N5/c1-15(2)13-22-10-8-16(9-11-22)19-12-18-21-20-14-23(18)17-6-4-3-5-7-17/h14-17,19H,3-13H2,1-2H3
• InChIKey: HECBLGHBLOSMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-isobutylpiperidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2770727
• LogD (pH = 7.4): -0.8075775
• Log P: 1.8198953
• 摩尔折射率: 96.9102 cm^3
• 极化性: 37.24502 Å^3
• 极化表面积: 45.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.04
• 极化表面积: 45.98 Å^2