2-(4-fluoro-2-methoxyphenyl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine

• ChemBase编号: 559565
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(n(ccn1)C)CN1CC(c2cc(c3c(cc(cc3)F)OC)ncc2)CC1
• Canonical SMILES: COc1cc(F)ccc1c1nccc(c1)C1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C21H23FN4O/c1-25-10-8-24-21(25)14-26-9-6-16(13-26)15-5-7-23-19(11-15)18-4-3-17(22)12-20(18)27-2/h3-5,7-8,10-12,16H,6,9,13-14H2,1-2H3
• InChIKey: AVXDTTHGAGCWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methoxyphenyl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine
• IUPAC传统名: 2-(4-fluoro-2-methoxyphenyl)-4-{1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine
• 别名: 2-(4-fluoro-2-methoxyphenyl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49081945
• LogD (pH = 7.4): 2.1535897
• Log P: 2.7980232
• 摩尔折射率: 103.1737 cm^3
• 极化性: 40.639885 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.82
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5