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

• ChemBase编号: 469325
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(O)(C)C)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)C)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H22F2N4O2/c1-11-4-5-13(16(20)15(11)19)17(25)23-8-6-12(7-9-23)24-10-14(21-22-24)18(2,3)26/h4-5,10,12,26H,6-9H2,1-3H3
• InChIKey: MCMMRMZVOSDXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(2,3-difluoro-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): 2.2425816
• LogD (pH = 7.4): 2.2425823
• Log P: 2.2425826
• 摩尔折射率: 104.6861 cm^3
• 极化性: 34.54365 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: 0.43
• LOG S: -2.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3