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

• ChemBase编号: 442348
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H24FNO3/c1-24-14-18-9-10-19(25-18)20(23)22-11-3-5-16(13-22)8-7-15-4-2-6-17(21)12-15/h2,4,6,9-10,12,16H,3,5,7-8,11,13-14H2,1H3
• InChIKey: BCEOCSPVDMGOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 3-[2-(3-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: 35.76474 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: -4.29
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5