4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 389504
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N1(CC(COc2ccc(F)cc2)CCC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H21FN2O/c19-17-3-5-18(6-4-17)22-14-16-2-1-11-21(13-16)12-15-7-9-20-10-8-15/h3-10,16H,1-2,11-14H2
• InChIKey: BNAKXXUJFYRMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyridine
• 别名: 4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14216226
• LogD (pH = 7.4): 1.9001353
• Log P: 2.9940407
• 摩尔折射率: 85.3636 cm^3
• 极化性: 33.033447 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5