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

• ChemBase编号: 708807
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN5/c1-2-11-25-12-7-19(8-13-25)26-14-9-20(10-15-26)27-16-21(23-24-27)17-3-5-18(22)6-4-17/h3-6,16,19-20H,2,7-15H2,1H3
• InChIKey: MGNOBYREMSFFDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4399357
• LogD (pH = 7.4): 0.027611872
• Log P: 3.1289504
• 摩尔折射率: 118.4738 cm^3
• 极化性: 42.320923 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7