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

• ChemBase编号: 537187
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(F)cc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H22FN7/c1-24-17(11-26-13-20-12-21-26)22-23-18(24)15-6-8-25(9-7-15)10-14-2-4-16(19)5-3-14/h2-5,12-13,15H,6-11H2,1H3
• InChIKey: AHOMSTBZGCBVFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4423133
• LogD (pH = 7.4): 0.33104262
• Log P: 1.1338458
• 摩尔折射率: 111.1388 cm^3
• 极化性: 36.354992 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.78
• LOG S: -1.45
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5