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

• ChemBase编号: 527453
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N1(C(c2ccc(cc2)F)CCCC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O/c1-22-17-9-10-20-16(12-17)13-21-11-3-2-4-18(21)14-5-7-15(19)8-6-14/h5-10,12,18H,2-4,11,13H2,1H3
• InChIKey: FOULJEWZJKOGOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1238601
• LogD (pH = 7.4): 3.3072119
• Log P: 3.398079
• 摩尔折射率: 85.026 cm^3
• 极化性: 33.02796 Å^3
• 极化表面积: 25.36 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: 3.02
• LOG S: -2.96
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4