3-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 401106
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: N1(C(=O)c2cnccc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H20F2N2O/c20-17-8-7-15(18(21)11-17)6-5-14-3-2-10-23(13-14)19(24)16-4-1-9-22-12-16/h1,4,7-9,11-12,14H,2-3,5-6,10,13H2
• InChIKey: KWSHAYOFCZYNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 3-({3-[2-(2,4-difluorophenyl)ethyl]-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): 3.5723047
• LogD (pH = 7.4): 3.5771873
• Log P: 3.57725
• 摩尔折射率: 89.1163 cm^3
• 极化性: 33.292408 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: 3.45
• LOG S: -4.66
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4