N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[4-(4-methylphenyl)phenyl]piperidin-4-amine

• ChemBase编号: 833756
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: n1(c(nnc1)CCNC1CCN(c2ccc(c3ccc(cc3)C)cc2)CC1)CC
• Canonical SMILES: CCn1cnnc1CCNC1CCN(CC1)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C24H31N5/c1-3-28-18-26-27-24(28)12-15-25-22-13-16-29(17-14-22)23-10-8-21(9-11-23)20-6-4-19(2)5-7-20/h4-11,18,22,25H,3,12-17H2,1-2H3
• InChIKey: KYJKCNAJWXFLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[4-(4-methylphenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(4-methylphenyl)phenyl]piperidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(4'-methyl-4-biphenylyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2149421
• LogD (pH = 7.4): 1.1649696
• Log P: 3.4219093
• 摩尔折射率: 122.2757 cm^3
• 极化性: 46.979996 Å^3
• 极化表面积: 45.98 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.65
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7