2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 483210
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)c1nnc[nH]1)C
• InChI: InChI=1S/C17H22FN5O/c1-22(2)15(13-5-3-4-6-14(13)18)17(24)23-9-7-12(8-10-23)16-19-11-20-21-16/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: YPCUEJVEGZOLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 9.900684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1725957
• LogD (pH = 7.4): 0.65594715
• Log P: 0.70153886
• 摩尔折射率: 91.6705 cm^3
• 极化性: 34.116627 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.78
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4