2-[(1-methylpiperidin-2-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 325709
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(c(nc2c(c1)CCC2)CC1N(C)CCCC1)C(=O)N
• Canonical SMILES: CN1CCCCC1Cc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H23N3O/c1-19-8-3-2-6-12(19)10-15-13(16(17)20)9-11-5-4-7-14(11)18-15/h9,12H,2-8,10H2,1H3,(H2,17,20)
• InChIKey: NQOOOXAVRFQQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-2-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1-methylpiperidin-2-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(1-methylpiperidin-2-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91086423
• LogD (pH = 7.4): 0.86399
• Log P: 1.6578298
• 摩尔折射率: 79.969 cm^3
• 极化性: 30.513815 Å^3
• 极化表面积: 59.22 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: 2.15
• LOG S: -3.03
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3