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

• ChemBase编号: 332040
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1(c(nnc1)CCC(=O)N1CC(COc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H23FN4O2/c1-22-13-20-21-17(22)8-9-18(24)23-10-2-3-14(11-23)12-25-16-6-4-15(19)5-7-16/h4-7,13-14H,2-3,8-12H2,1H3
• InChIKey: MVKOXOHDHBKJPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0032338
• LogD (pH = 7.4): 1.0034056
• Log P: 1.0034078
• 摩尔折射率: 93.9951 cm^3
• 极化性: 35.056786 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6