1-(2-fluorophenyl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 620811
• 分子式: C19H25FN6O
• 平均质量: 372.4398032
• 单一同位素质量: 372.20738767
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H25FN6O/c20-16-5-1-2-6-18(16)24-8-10-25(11-9-24)19(27)17-14-26(23-22-17)13-15-4-3-7-21-12-15/h1-2,5-6,14-15,21H,3-4,7-13H2
• InChIKey: AJTHXDMGAWBVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5001069
• LogD (pH = 7.4): -1.0293009
• Log P: 1.7309302
• 摩尔折射率: 113.4588 cm^3
• 极化性: 37.947693 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.46
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4