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

• ChemBase编号: 634595
• 分子式: C20H23F2NO3
• 平均质量: 363.3983264
• 单一同位素质量: 363.16460004
• SMILES: c1(C(=O)N2CC(CCc3c(cc(cc3)F)F)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F2NO3/c1-25-13-17-8-9-19(26-17)20(24)23-10-2-3-14(12-23)4-5-15-6-7-16(21)11-18(15)22/h6-9,11,14H,2-5,10,12-13H2,1H3
• InChIKey: DUHQXLRMPZBXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 3-[2-(2,4-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: 35.496582 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: 3.51
• LOG S: -4.44
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5