2-(dimethylamino)-2-(4-fluorophenyl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one

• ChemBase编号: 433534
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: N1(C(=O)C(c2ccc(cc2)F)N(C)C)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C13H17FN2O2/c1-15(2)12(9-3-5-10(14)6-4-9)13(18)16-7-11(17)8-16/h3-6,11-12,17H,7-8H2,1-2H3
• InChIKey: QESBKWBLBMLDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
• 别名: 1-[(dimethylamino)(4-fluorophenyl)acetyl]-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.755649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9813234
• LogD (pH = 7.4): 0.42231277
• Log P: 0.5858337
• 摩尔折射率: 66.2561 cm^3
• 极化性: 25.531326 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3