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

• ChemBase编号: 720660
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C22H22FN3O/c1-27-20-3-2-19(21(23)13-20)15-26-11-7-18(14-26)17-6-10-25-22(12-17)16-4-8-24-9-5-16/h2-6,8-10,12-13,18H,7,11,14-15H2,1H3
• InChIKey: RHZUOAHEEPABCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• 别名: 4-[1-(2-fluoro-4-methoxybenzyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49775696
• LogD (pH = 7.4): 2.2943258
• Log P: 3.4019783
• 摩尔折射率: 103.8383 cm^3
• 极化性: 41.175694 Å^3
• 极化表面积: 38.25 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: 3.58
• LOG S: -3.9
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5