N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 600846
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)C1N(C)CCCC1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)C1CCCCN1C)F)C
• InChI: InChI=1S/C22H27FN4O2/c1-13-11-24-14(2)20(26-13)16-7-8-18(23)17-10-15(29-21(16)17)12-25-22(28)19-6-4-5-9-27(19)3/h7-8,11,15,19H,4-6,9-10,12H2,1-3H3,(H,25,28)
• InChIKey: ASWPVLVKKWZZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.550242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16254748
• LogD (pH = 7.4): 1.5007821
• Log P: 1.894087
• 摩尔折射率: 108.0607 cm^3
• 极化性: 43.036358 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: -3.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4