N-[2-(4-methylpiperidin-1-yl)ethyl]-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 419878
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(N(CCN1CCC(CC1)C)C(C)C)c1cnccc1
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)c1cccnc1)C(C)C
• InChI: InChI=1S/C17H27N3O/c1-14(2)20(17(21)16-5-4-8-18-13-16)12-11-19-9-6-15(3)7-10-19/h4-5,8,13-15H,6-7,9-12H2,1-3H3
• InChIKey: HILPMVVRDMBILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylpiperidin-1-yl)ethyl]-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-isopropyl-N-[2-(4-methylpiperidin-1-yl)ethyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91019213
• LogD (pH = 7.4): 0.84064776
• Log P: 1.9829786
• 摩尔折射率: 86.65 cm^3
• 极化性: 33.319744 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5