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

• ChemBase编号: 552538
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: N1(C(=O)CN(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H24F2N2O/c1-20(2)12-17(22)21-9-3-4-14(11-21)6-5-13-7-8-15(18)16(19)10-13/h7-8,10,14H,3-6,9,11-12H2,1-2H3
• InChIKey: KWIHJJOMMBKKMG-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-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(dimethylamino)ethanone
• 别名: (2-{3-[2-(3,4-difluorophenyl)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): 0.841869
• LogD (pH = 7.4): 2.478787
• Log P: 2.8322465
• 摩尔折射率: 84.0317 cm^3
• 极化性: 31.854834 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: 3.37
• LOG S: -2.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4