1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 576432
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: N1(C(=O)CNC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N2O/c1-19-10-16(21)20-8-2-3-13(11-20)5-4-12-6-7-14(17)15(18)9-12/h6-7,9,13,19H,2-5,8,10-11H2,1H3
• InChIKey: AGFYDKARTJBYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5267054
• LogD (pH = 7.4): 1.0247595
• Log P: 2.4491985
• 摩尔折射率: 78.737 cm^3
• 极化性: 30.02293 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.71
• LOG S: -3.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5