2-(dimethylamino)-2-(3-fluorophenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 621064
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N1CCCC1
• Canonical SMILES: CN(C(C(=O)N1CCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C14H19FN2O/c1-16(2)13(11-6-5-7-12(15)10-11)14(18)17-8-3-4-9-17/h5-7,10,13H,3-4,8-9H2,1-2H3
• InChIKey: JQWQADPRLQRAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32867345
• LogD (pH = 7.4): 1.6606953
• Log P: 1.7934911
• 摩尔折射率: 69.8036 cm^3
• 极化性: 26.7181 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3