2-{1-[1-(2,6-difluoro-3-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 819208
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(c(ccc2F)C)F)CC1)C(O)(C)C
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C)F)C
• InChI: InChI=1S/C18H22F2N4O2/c1-11-4-5-13(19)15(16(11)20)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: RTKUKMKADNVYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,6-difluoro-3-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2,6-difluoro-3-methylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(2,6-difluoro-3-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: 34.54693 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: 0.5
• LOG S: -2.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3