3-[2-(4-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 793884
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO3/c1-24-14-18-10-11-19(25-18)20(23)22-12-2-3-16(13-22)5-4-15-6-8-17(21)9-7-15/h6-11,16H,2-5,12-14H2,1H3
• InChIKey: BGDJJSIFFWQUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 3-[2-(4-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: 35.76437 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: 3.67
• LOG S: -4.85
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6