3,5-difluoro-2-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 640855
• 分子式: C17H23F2N3O
• 平均质量: 323.3808264
• 单一同位素质量: 323.18091881
• SMILES: c1(C(=O)N2CCC(C3CCN(CC3)C)CC2)ncc(cc1F)F
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H23F2N3O/c1-21-6-2-12(3-7-21)13-4-8-22(9-5-13)17(23)16-15(19)10-14(18)11-20-16/h10-13H,2-9H2,1H3
• InChIKey: UBJDDVPDFYQHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]pyridine
• 别名: 1-[(3,5-difluoro-2-pyridinyl)carbonyl]-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4601201
• LogD (pH = 7.4): 0.017067913
• Log P: 1.8368967
• 摩尔折射率: 85.1988 cm^3
• 极化性: 31.988077 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2