2-(dimethylamino)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 526145
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C(=O)CN(C)C)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H25FN2O/c1-19(2)13-17(21)20-11-3-4-15(12-20)6-5-14-7-9-16(18)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3
• InChIKey: ANFWZRLTFJLDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: (2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6991671
• LogD (pH = 7.4): 2.336085
• Log P: 2.6895444
• 摩尔折射率: 83.8153 cm^3
• 极化性: 32.164417 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5