3-(5-fluoro-2-methoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase编号: 492435
• 分子式: C20H24FNO4
• 平均质量: 361.4072632
• 单一同位素质量: 361.16893647
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)COC)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C20H24FNO4/c1-24-13-17-7-6-16(26-17)12-22-9-3-4-14(11-22)20(23)18-10-15(21)5-8-19(18)25-2/h5-8,10,14H,3-4,9,11-13H2,1-2H3
• InChIKey: XWWMCURAJILAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• 别名: (5-fluoro-2-methoxyphenyl)(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.762434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9716305
• LogD (pH = 7.4): 2.4990616
• Log P: 2.738955
• 摩尔折射率: 97.1608 cm^3
• 极化性: 37.105247 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.79
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5