1-acetyl-N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 502303
• 分子式: C23H25FN2O4S
• 平均质量: 444.5190032
• 单一同位素质量: 444.15190651
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2CCN(C(=O)C)CC2)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H25FN2O4S/c1-13(27)20-3-4-21(31-20)19-11-17(24)9-16-10-18(30-22(16)19)12-25-23(29)15-5-7-26(8-6-15)14(2)28/h3-4,9,11,15,18H,5-8,10,12H2,1-2H3,(H,25,29)
• InChIKey: MRAUKTNJJIDCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-acetyl-N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.419627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9077752
• LogD (pH = 7.4): 1.9077753
• Log P: 1.9077754
• 摩尔折射率: 115.3215 cm^3
• 极化性: 45.279724 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.65
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5