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

• ChemBase编号: 699536
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c1-25-10-2-3-15(13-25)21(26)24-12-16-11-18-19(22)5-4-17(20(18)27-16)14-6-8-23-9-7-14/h4-9,15-16H,2-3,10-13H2,1H3,(H,24,26)
• InChIKey: RSXZDKIQXTXIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8131075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1882766
• LogD (pH = 7.4): 0.36859342
• Log P: 2.151881
• 摩尔折射率: 101.6626 cm^3
• 极化性: 40.390293 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4