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

• ChemBase编号: 533236
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)CC)CC(C(=O)NCc2oc(cc2)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-2-19(24)23-11-3-4-15(13-23)20(25)22-12-17-9-10-18(26-17)14-5-7-16(21)8-6-14/h5-10,15H,2-4,11-13H2,1H3,(H,22,25)
• InChIKey: ZHBHSHNDCUIPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260221
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2579992
• LogD (pH = 7.4): 2.257999
• Log P: 2.2579994
• 摩尔折射率: 96.0666 cm^3
• 极化性: 37.90248 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5