2-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 648228
• 分子式: C19H23FN2
• 平均质量: 298.3977232
• 单一同位素质量: 298.18452697
• SMILES: n1c(CN2CCC(Cc3ccc(F)cc3)CC2)cccc1C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H23FN2/c1-15-3-2-4-19(21-15)14-22-11-9-17(10-12-22)13-16-5-7-18(20)8-6-16/h2-8,17H,9-14H2,1H3
• InChIKey: UXWMOFDKRIUWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3215581
• LogD (pH = 7.4): 3.082812
• Log P: 3.768272
• 摩尔折射率: 88.1161 cm^3
• 极化性: 34.05302 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: -4.12
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4