5-(3-chlorophenyl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 693783
• 分子式: C19H26ClN5
• 平均质量: 359.89624
• 单一同位素质量: 359.18767354
• SMILES: n1c(nncc1c1cc(Cl)ccc1)NCC1CCN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CNc1nncc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H26ClN5/c1-14(2)13-25-8-6-15(7-9-25)11-21-19-23-18(12-22-24-19)16-4-3-5-17(20)10-16/h3-5,10,12,14-15H,6-9,11,13H2,1-2H3,(H,21,23,24)
• InChIKey: WPUGHFLXERRVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-[(1-isobutyl-4-piperidinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.801076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12583698
• LogD (pH = 7.4): 0.9941251
• Log P: 3.5903602
• 摩尔折射率: 106.3077 cm^3
• 极化性: 40.83253 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.64
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5