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

• ChemBase编号: 845891
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(cc(cc2)Cl)F)CC1)C(O)(C)C
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C17H20ClFN4O2/c1-17(2,25)15-10-23(21-20-15)12-5-7-22(8-6-12)16(24)13-4-3-11(18)9-14(13)19/h3-4,9-10,12,25H,5-8H2,1-2H3
• InChIKey: FLQUCBJGJJQHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(4-chloro-2-fluorobenzoyl)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): 2.190503
• LogD (pH = 7.4): 2.1905036
• Log P: 2.1905038
• 摩尔折射率: 104.2333 cm^3
• 极化性: 34.9719 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: 0.57
• LOG S: -2.37
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3