1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 586156
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: N1(C(=O)CCCn2ncnc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H23FN4O2/c19-16-5-7-17(8-6-16)25-12-15-3-1-9-22(11-15)18(24)4-2-10-23-14-20-13-21-23/h5-8,13-15H,1-4,9-12H2
• InChIKey: OAHRFAPXXHANIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6554782
• LogD (pH = 7.4): 1.6557206
• Log P: 1.6557236
• 摩尔折射率: 104.2099 cm^3
• 极化性: 35.126095 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7