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

• ChemBase编号: 629705
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: N1(C(=O)Cc2cnccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cc1cccnc1
• InChI: InChI=1S/C18H19F2N3O/c19-16-6-5-14(10-17(16)20)22-15-4-2-8-23(12-15)18(24)9-13-3-1-7-21-11-13/h1,3,5-7,10-11,15,22H,2,4,8-9,12H2
• InChIKey: HTXDEFLVAHLVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: N-(3,4-difluorophenyl)-1-(3-pyridinylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9651098
• LogD (pH = 7.4): 2.057885
• Log P: 2.0591986
• 摩尔折射率: 88.7511 cm^3
• 极化性: 32.89584 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4