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

• ChemBase编号: 330624
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1CN(CCC1)C)F
• Canonical SMILES: CN1CCCC(C1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c1-25-8-4-5-14(13-25)21(26)24-12-17-10-15-9-16(22)11-18(20(15)27-17)19-6-2-3-7-23-19/h2-3,6-7,9,11,14,17H,4-5,8,10,12-13H2,1H3,(H,24,26)
• InChIKey: APYWBJYQVZJFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.856649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74878204
• LogD (pH = 7.4): 0.75518215
• Log P: 2.5377314
• 摩尔折射率: 101.2906 cm^3
• 极化性: 40.397198 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: 3.28
• LOG S: -3.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4