ethyl 6-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 584277
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: N1(c2ncc(C(=O)OCC)cc2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O2/c1-2-23-18(22)14-5-8-17(20-11-14)21-10-9-15(12-21)13-3-6-16(19)7-4-13/h3-8,11,15H,2,9-10,12H2,1H3
• InChIKey: WBFXDSAELBDKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 6-[3-(4-fluorophenyl)-1-pyrrolidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8241873
• LogD (pH = 7.4): 3.8650868
• Log P: 3.8656359
• 摩尔折射率: 87.7411 cm^3
• 极化性: 32.652878 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5