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

• ChemBase编号: 453130
• 分子式: C19H23FN2
• 平均质量: 298.3977232
• 单一同位素质量: 298.18452697
• SMILES: n1c(CN2CCC(Cc3c(F)cccc3)CC2)cccc1C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN2/c1-15-5-4-7-18(21-15)14-22-11-9-16(10-12-22)13-17-6-2-3-8-19(17)20/h2-8,16H,9-14H2,1H3
• InChIKey: WTCRGAIINPRRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-{[4-(2-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): 1.4385011
• LogD (pH = 7.4): 3.180462
• Log P: 3.768272
• 摩尔折射率: 88.1161 cm^3
• 极化性: 34.05481 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: -3.95
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4