3-[2-(2-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 566996
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H24FNO3/c1-24-14-17-10-11-19(25-17)20(23)22-12-4-5-15(13-22)8-9-16-6-2-3-7-18(16)21/h2-3,6-7,10-11,15H,4-5,8-9,12-14H2,1H3
• InChIKey: SSEIGXNOMPDGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[5-(methoxymethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.508245
• LogD (pH = 7.4): 3.508245
• Log P: 3.508245
• 摩尔折射率: 94.8923 cm^3
• 极化性: 35.766083 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.07
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5