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

• ChemBase编号: 339576
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c(nncc1c1ccccc1)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: C1CCN(CC1)C1(CCCC1)CNc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N5/c1-3-9-17(10-4-1)18-15-22-24-19(23-18)21-16-20(11-5-6-12-20)25-13-7-2-8-14-25/h1,3-4,9-10,15H,2,5-8,11-14,16H2,(H,21,23,24)
• InChIKey: XXKOIQZFJRBEAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01701292
• LogD (pH = 7.4): 1.3023164
• Log P: 3.4020865
• 摩尔折射率: 103.9535 cm^3
• 极化性: 40.11352 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -4.36
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5