1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 404097
• 分子式: C19H18F2N2O2
• 平均质量: 344.3552264
• 单一同位素质量: 344.13363427
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H18F2N2O2/c20-15-10-16(21)18(22-11-15)19(25)23-8-4-7-14(12-23)17(24)9-13-5-2-1-3-6-13/h1-3,5-6,10-11,14H,4,7-9,12H2
• InChIKey: YZFBLDQKDLFUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.76

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.395793
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1178036
• LogD (pH = 7.4): 3.1178036
• Log P: 3.1178036
• 摩尔折射率: 89.3346 cm^3
• 极化性: 33.492958 Å^3
• 极化表面积: 50.27 Å^2