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

• ChemBase编号: 582253
• 分子式: C22H22FN3
• 平均质量: 347.4285832
• 单一同位素质量: 347.17977594
• SMILES: N1(Cc2c(cc(cc2)F)C)CC(c2cc(ncc2)c2cnccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCC(C1)c1ccnc(c1)c1cccnc1
• InChI: InChI=1S/C22H22FN3/c1-16-11-21(23)5-4-19(16)14-26-10-7-20(15-26)17-6-9-25-22(12-17)18-3-2-8-24-13-18/h2-6,8-9,11-13,20H,7,10,14-15H2,1H3
• InChIKey: AUVHVPSRGIEXGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73861384
• LogD (pH = 7.4): 2.2460554
• Log P: 4.073071
• 摩尔折射率: 102.4163 cm^3
• 极化性: 40.448997 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.12
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4