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

• ChemBase编号: 781962
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)Cc2cnccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H20FN3O/c19-15-5-7-16(8-6-15)21-17-4-2-10-22(13-17)18(23)11-14-3-1-9-20-12-14/h1,3,5-9,12,17,21H,2,4,10-11,13H2
• InChIKey: AAYCDIDJSIHHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: N-(4-fluorophenyl)-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): 1.7748499
• LogD (pH = 7.4): 1.9145314
• Log P: 1.9164966
• 摩尔折射率: 88.5347 cm^3
• 极化性: 33.19007 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: 3.55
• LOG S: -4.03
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4