4-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 437570
• 分子式: C14H16ClFN4O
• 平均质量: 310.7544432
• 单一同位素质量: 310.09966705
• SMILES: n1n(cc(n1)c1cc(c(c(c1)Cl)OC)F)C1CCNCC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H16ClFN4O/c1-21-14-11(15)6-9(7-12(14)16)13-8-20(19-18-13)10-2-4-17-5-3-10/h6-8,10,17H,2-5H2,1H3
• InChIKey: CXEJEHWXJQFKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 4-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 4-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9381653
• LogD (pH = 7.4): -0.32226798
• Log P: 2.2861392
• 摩尔折射率: 89.7234 cm^3
• 极化性: 31.231379 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.68
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3