3-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 736955
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: C(=O)(N1CC(CCc2ccc(F)cc2)CCC1)c1c(F)cncc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccncc1F
• InChI: InChI=1S/C19H20F2N2O/c20-16-7-5-14(6-8-16)3-4-15-2-1-11-23(13-15)19(24)17-9-10-22-12-18(17)21/h5-10,12,15H,1-4,11,13H2
• InChIKey: ZUJDOMQDKZQMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 3-fluoro-4-({3-[2-(4-fluorophenyl)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): 3.5772212
• LogD (pH = 7.4): 3.5772495
• Log P: 3.57725
• 摩尔折射率: 89.1163 cm^3
• 极化性: 33.292965 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: 2.32
• LOG S: -3.59
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4