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

• ChemBase编号: 409229
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: c1(nnc[nH]1)C1CN(Cc2c(cc(c(c2)OC)OC)F)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nnc[nH]2)c(cc1OC)F
• InChI: InChI=1S/C16H21FN4O2/c1-22-14-6-12(13(17)7-15(14)23-2)9-21-5-3-4-11(8-21)16-18-10-19-20-16/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: GNDHUEUWGUMQRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8430743
• LogD (pH = 7.4): 0.8058786
• Log P: 1.2117547
• 摩尔折射率: 86.9974 cm^3
• 极化性: 32.36375 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 1.31
• LOG S: -1.65
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5