1-methyl-3-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

• ChemBase编号: 700745
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(c(ncn1)CCC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CCc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C18H26N4/c1-21-12-5-8-17(14-21)9-10-18-19-15-20-22(18)13-11-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3
• InChIKey: UEXODQYNTQXTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine
• IUPAC传统名: 1-methyl-3-{2-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}piperidine
• 别名: 1-methyl-3-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29040864
• LogD (pH = 7.4): 1.1124382
• Log P: 3.0485349
• 摩尔折射率: 102.7692 cm^3
• 极化性: 34.836285 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6