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

• ChemBase编号: 336440
• 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)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c1-25-11-3-2-4-19(25)21(26)24-13-15-12-17-18(22)6-5-16(20(17)27-15)14-7-9-23-10-8-14/h5-10,15,19H,2-4,11-13H2,1H3,(H,24,26)
• InChIKey: CEDIGSBDSGNSTC-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-2-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.579239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34848228
• LogD (pH = 7.4): 2.0690699
• Log P: 2.4631686
• 摩尔折射率: 101.4066 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: 3.52
• LOG S: -3.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4