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

• ChemBase编号: 590005
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: n1c(nncc1c1c(C)cccc1)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H29N5/c1-19-8-5-6-12-22(19)23-17-26-28-24(27-23)25-16-21-11-7-14-29(18-21)15-13-20-9-3-2-4-10-20/h2-6,8-10,12,17,21H,7,11,13-16,18H2,1H3,(H,25,27,28)
• InChIKey: YNYBPXHMGOGXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.767372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0558933
• LogD (pH = 7.4): 2.5925925
• Log P: 4.310125
• 摩尔折射率: 122.0687 cm^3
• 极化性: 46.633434 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: 4.74
• LOG S: -5.47
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7