2-{1-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 793400
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(cc(cc2)C)F)CC1)C(O)(C)C
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H23FN4O2/c1-12-4-5-14(15(19)10-12)17(24)22-8-6-13(7-9-22)23-11-16(20-21-23)18(2,3)25/h4-5,10-11,13,25H,6-9H2,1-3H3
• InChIKey: KQBRKXDSQJQOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0998797
• LogD (pH = 7.4): 2.0998802
• Log P: 2.0998805
• 摩尔折射率: 104.4697 cm^3
• 极化性: 34.789158 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.32
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3