4-(4-methylphenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine

• ChemBase编号: 670406
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1cnn(c1)CCN1CCC(Oc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H22N4O/c1-14-2-4-15(5-3-14)21-16-6-8-19(9-7-16)10-11-20-13-17-12-18-20/h2-5,12-13,16H,6-11H2,1H3
• InChIKey: RXZAUUIZEYKERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
• 别名: 4-(4-methylphenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6467363
• LogD (pH = 7.4): 1.1244981
• Log P: 1.8988633
• 摩尔折射率: 95.18 cm^3
• 极化性: 31.896235 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5