N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 748257
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2oc(cc2)c2ccc(cc2)F)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O4/c1-26-13-19(24)23-10-2-3-15(12-23)20(25)22-11-17-8-9-18(27-17)14-4-6-16(21)7-5-14/h4-9,15H,2-3,10-13H2,1H3,(H,22,25)
• InChIKey: KSGOZTNRKUQAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.19418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3833419
• LogD (pH = 7.4): 1.3833414
• Log P: 1.383342
• 摩尔折射率: 97.8931 cm^3
• 极化性: 38.616226 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6