4-[3-(4-fluorophenoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 440297
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(n(nc(n1)COc1ccc(F)cc1)C1CCN(CC1)C)c1noc(c1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1noc(c1)C)COc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5O2/c1-13-11-17(23-27-13)19-21-18(12-26-16-5-3-14(20)4-6-16)22-25(19)15-7-9-24(2)10-8-15/h3-6,11,15H,7-10,12H2,1-2H3
• InChIKey: HVPGEFQSHGDBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[3-(4-fluorophenoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[3-[(4-fluorophenoxy)methyl]-5-(5-methylisoxazol-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3036863
• LogD (pH = 7.4): 1.3823485
• Log P: 2.9126174
• 摩尔折射率: 121.7108 cm^3
• 极化性: 37.859184 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.03
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5