2-(oxan-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 328288
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c(nc2c(c1)CCC2)CC1OCCCC1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1CC1CCCCO1
• InChI: InChI=1S/C15H20N2O2/c16-15(18)12-8-10-4-3-6-13(10)17-14(12)9-11-5-1-2-7-19-11/h8,11H,1-7,9H2,(H2,16,18)
• InChIKey: ABUPZZSYFJSRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(oxan-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(tetrahydro-2H-pyran-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.981801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.502502
• LogD (pH = 7.4): 1.5909537
• Log P: 1.5922097
• 摩尔折射率: 72.9934 cm^3
• 极化性: 27.847347 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.57
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3