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

• ChemBase编号: 595589
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: n1c(nncc1c1cc(c(cc1)OC)F)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C21H28FN5O/c1-28-19-8-7-16(13-17(19)22)18-14-24-26-20(25-18)23-15-21(9-3-4-10-21)27-11-5-2-6-12-27/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,23,25,26)
• InChIKey: GKKITWWZPYDSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.325897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0020676202
• LogD (pH = 7.4): 1.2874432
• Log P: 3.3871171
• 摩尔折射率: 110.6331 cm^3
• 极化性: 42.24111 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.58
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5