N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(propan-2-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 677748
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)NCCC1CCCCN1C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)20-16-8-7-14(12-19-16)17(22)18-10-9-15-6-4-5-11-21(15)3/h7-8,12-13,15H,4-6,9-11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: LVVXHTHSXSPDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(propan-2-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: 6-(isopropylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(isopropylamino)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.637236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7397864
• LogD (pH = 7.4): -0.138631
• Log P: 1.6592458
• 摩尔折射率: 92.2476 cm^3
• 极化性: 34.455933 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.55
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5