3-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 841551
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N1(Cc2cc(c(cc2)F)C)CCC(Oc2cnccc2)CC1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H21FN2O/c1-14-11-15(4-5-18(14)19)13-21-9-6-16(7-10-21)22-17-3-2-8-20-12-17/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3
• InChIKey: VSFWRKXEFMPJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-{[1-(4-fluoro-3-methylbenzyl)piperidin-4-yl]oxy}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6058652
• LogD (pH = 7.4): 2.3939264
• Log P: 3.0053046
• 摩尔折射率: 85.6856 cm^3
• 极化性: 32.959576 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: 3.4
• LOG S: -3.29
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4