4-[3-(3-fluorophenoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 716644
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(c(nc(n1)COc1cc(F)ccc1)c1ccncc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccncc1)COc1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-25-11-7-17(8-12-25)26-20(15-5-9-22-10-6-15)23-19(24-26)14-27-18-4-2-3-16(21)13-18/h2-6,9-10,13,17H,7-8,11-12,14H2,1H3
• InChIKey: ZZJKSAPRNXYTAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55679107
• LogD (pH = 7.4): 1.1358575
• Log P: 2.6720052
• 摩尔折射率: 123.3342 cm^3
• 极化性: 39.15639 Å^3
• 极化表面积: 56.07 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: 2.88
• LOG S: -3.33
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5