4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methoxypyridine

• ChemBase编号: 327927
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O2/c1-22-16-10-13(6-8-19-16)17(21)20-9-7-14(11-20)12-2-4-15(18)5-3-12/h2-6,8,10,14H,7,9,11H2,1H3
• InChIKey: CBQRFTRNYDLNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methoxypyridine
• IUPAC传统名: 4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methoxypyridine
• 别名: 4-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.537603
• LogD (pH = 7.4): 2.537628
• Log P: 2.5376282
• 摩尔折射率: 81.8736 cm^3
• 极化性: 30.692736 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3