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

• ChemBase编号: 607455
• 分子式: C20H23F2NO3
• 平均质量: 363.3983264
• 单一同位素质量: 363.16460004
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2NO3/c1-25-13-16-7-9-19(26-16)20(24)23-10-2-3-15(12-23)5-4-14-6-8-17(21)18(22)11-14/h6-9,11,15H,2-5,10,12-13H2,1H3
• InChIKey: NBCNIECLYNVMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 3-[2-(3,4-difluorophenyl)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): 3.6509469
• LogD (pH = 7.4): 3.6509469
• Log P: 3.6509469
• 摩尔折射率: 95.1087 cm^3
• 极化性: 35.49318 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: 3.44
• LOG S: -4.69
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5