3-[2-(4-fluorophenyl)ethyl]-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine

• ChemBase编号: 482926
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: n1cnn(c1)CCN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)CCn1cncn1
• InChI: InChI=1S/C17H23FN4/c18-17-7-5-15(6-8-17)3-4-16-2-1-9-21(12-16)10-11-22-14-19-13-20-22/h5-8,13-14,16H,1-4,9-12H2
• InChIKey: JFBBSCQRZAKYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12982465
• LogD (pH = 7.4): 1.4189937
• Log P: 3.114213
• 摩尔折射率: 98.2816 cm^3
• 极化性: 32.71556 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: 3.08
• LOG S: -3.03
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6