5-ethyl-2-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 761538
• 分子式: C18H21FN2
• 平均质量: 284.3711432
• 单一同位素质量: 284.1688769
• SMILES: N1(CC(c2ccc(cc2)F)CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2/c1-2-14-3-8-18(20-11-14)13-21-10-9-16(12-21)15-4-6-17(19)7-5-15/h3-8,11,16H,2,9-10,12-13H2,1H3
• InChIKey: NAEWZTQYELOOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 5-ethyl-2-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1455177
• LogD (pH = 7.4): 2.918328
• Log P: 3.7837083
• 摩尔折射率: 83.8878 cm^3
• 极化性: 32.206223 Å^3
• 极化表面积: 16.13 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: 3.1
• LOG S: -1.61
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4