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

• ChemBase编号: 364506
• 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)CN1CCCCC1)F
• Canonical SMILES: O=C(CN1CCCCC1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H27FN4O2/c1-14-11-24-15(2)21(26-14)17-6-7-19(23)18-10-16(29-22(17)18)12-25-20(28)13-27-8-4-3-5-9-27/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H,25,28)
• InChIKey: BFSYAJTYNGLCPO-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}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.606879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34628788
• LogD (pH = 7.4): 1.3061444
• Log P: 1.6821307
• 摩尔折射率: 108.3154 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.34
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5