5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methylpyridine

• ChemBase编号: 548884
• 分子式: C19H23FN2
• 平均质量: 298.3977232
• 单一同位素质量: 298.18452697
• SMILES: N1(Cc2cnc(cc2)C)CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1ccc(cn1)CN1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN2/c1-15-6-7-17(13-21-15)14-22-10-8-16(9-11-22)12-18-4-2-3-5-19(18)20/h2-7,13,16H,8-12,14H2,1H3
• InChIKey: FKIMMZPIDXYXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methylpyridine
• IUPAC传统名: 5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methylpyridine
• 别名: 5-{[4-(2-fluorobenzyl)-1-piperidinyl]methyl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7815758
• LogD (pH = 7.4): 2.531014
• Log P: 3.6868002
• 摩尔折射率: 88.6383 cm^3
• 极化性: 34.05394 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.02
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4