3,5-difluoro-2-[2-(2-phenylethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 756732
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: C(=O)(c1ncc(cc1F)F)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C19H20F2N2O/c20-15-12-17(21)18(22-13-15)19(24)23-11-5-4-8-16(23)10-9-14-6-2-1-3-7-14/h1-3,6-7,12-13,16H,4-5,8-11H2
• InChIKey: WVQIEEPHQWFAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[2-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[2-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.092656
• LogD (pH = 7.4): 4.092656
• Log P: 4.092656
• 摩尔折射率: 88.6145 cm^3
• 极化性: 33.37215 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.93
• LOG S: -4.11
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4