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

• ChemBase编号: 579120
• 分子式: C23H26FN5
• 平均质量: 391.4844432
• 单一同位素质量: 391.21722408
• SMILES: n1c(nncc1c1cc(F)ccc1)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H26FN5/c24-21-10-4-9-20(14-21)22-16-26-28-23(27-22)25-15-19-8-5-12-29(17-19)13-11-18-6-2-1-3-7-18/h1-4,6-7,9-10,14,16,19H,5,8,11-13,15,17H2,(H,25,27,28)
• InChIKey: HAUFTMZIJIXHTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.762052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6852894
• LogD (pH = 7.4): 2.2220817
• Log P: 3.9394052
• 摩尔折射率: 117.2439 cm^3
• 极化性: 44.458973 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.42
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7