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

• ChemBase编号: 816953
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: n1c(nncc1c1c(F)cccc1)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C20H26FN5/c21-17-9-3-2-8-16(17)18-14-23-25-19(24-18)22-15-20(10-4-5-11-20)26-12-6-1-7-13-26/h2-3,8-9,14H,1,4-7,10-13,15H2,(H,22,24,25)
• InChIKey: SMKSLMSNLIMRQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16044323
• LogD (pH = 7.4): 1.4479144
• Log P: 3.5447886
• 摩尔折射率: 104.1699 cm^3
• 极化性: 39.731445 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: 4.88
• LOG S: -4.57
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5