5-(2,4-dimethoxyphenyl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 403709
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C24H29N5O2/c1-30-19-11-12-20(23(15-19)31-2)21-16-26-28-24(27-21)25-17-22(18-9-5-3-6-10-18)29-13-7-4-8-14-29/h3,5-6,9-12,15-16,22H,4,7-8,13-14,17H2,1-2H3,(H,25,27,28)
• InChIKey: RVJLJAXFDIEBTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198673
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.50827056
• LogD (pH = 7.4): 2.1852405
• Log P: 3.5925136
• 摩尔折射率: 124.8599 cm^3
• 极化性: 48.082344 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.77
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 6