N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 772716
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H27FN4O2/c1-13-11-24-14(2)20(26-13)15-8-16-9-17(29-21(16)18(23)10-15)12-25-22(28)19-6-4-5-7-27(19)3/h8,10-11,17,19H,4-7,9,12H2,1-3H3,(H,25,28)
• InChIKey: SGVSYOXJNKMLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.379783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16255935
• LogD (pH = 7.4): 1.5007803
• Log P: 1.894087
• 摩尔折射率: 108.0607 cm^3
• 极化性: 43.032993 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4