ethyl 4-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 401753
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(ncnc1)c1c(CNC2CCN(C(=O)OCC)CC2)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H23N5O2/c1-2-24-17(23)21-9-7-15(8-10-21)19-11-14-5-3-4-6-16(14)22-13-18-12-20-22/h3-6,12-13,15,19H,2,7-11H2,1H3
• InChIKey: GTMOTKJCOUINHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0452118
• LogD (pH = 7.4): -1.1848303
• Log P: 1.160693
• 摩尔折射率: 92.9363 cm^3
• 极化性: 35.792274 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6