methyl 5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}furan-2-carboxylate

• ChemBase编号: 360836
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: N1(C(c2ccc(cc2)F)CCCC1)Cc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO3/c1-22-18(21)17-10-9-15(23-17)12-20-11-3-2-4-16(20)13-5-7-14(19)8-6-13/h5-10,16H,2-4,11-12H2,1H3
• InChIKey: VBJXHEWNEOLQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}furan-2-carboxylate
• 别名: methyl 5-{[2-(4-fluorophenyl)-1-piperidinyl]methyl}-2-furoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7942172
• LogD (pH = 7.4): 3.3815932
• Log P: 3.6756756
• 摩尔折射率: 85.5356 cm^3
• 极化性: 32.732704 Å^3
• 极化表面积: 42.68 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.08
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5