3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methylpyridine

• ChemBase编号: 621860
• 分子式: C19H23FN2
• 平均质量: 298.3977232
• 单一同位素质量: 298.18452697
• SMILES: N1(Cc2c(nccc2)C)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1cccnc1C
• InChI: InChI=1S/C19H23FN2/c1-15-18(3-2-10-21-15)14-22-11-8-17(9-12-22)13-16-4-6-19(20)7-5-16/h2-7,10,17H,8-9,11-14H2,1H3
• InChIKey: UREINXJFPWMQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methylpyridine
• IUPAC传统名: 3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methylpyridine
• 别名: 3-{[4-(4-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): 0.5244523
• LogD (pH = 7.4): 2.1590157
• Log P: 3.6868002
• 摩尔折射率: 88.6383 cm^3
• 极化性: 34.05234 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: 4.2
• LOG S: -3.93
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4