N-(2-methoxyethyl)-4-[4-(2-methylpropyl)piperazin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 688696
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2cc(C(=O)NCCOC)ncc2)CCN(CC1)CC(C)C
• Canonical SMILES: COCCNC(=O)c1nccc(c1)N1CCN(CC1)CC(C)C
• InChI: InChI=1S/C17H28N4O2/c1-14(2)13-20-7-9-21(10-8-20)15-4-5-18-16(12-15)17(22)19-6-11-23-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,19,22)
• InChIKey: ARORSRHZDKIGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-[4-(2-methylpropyl)piperazin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-[4-(2-methylpropyl)piperazin-1-yl]pyridine-2-carboxamide
• 别名: 4-(4-isobutyl-1-piperazinyl)-N-(2-methoxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.552975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4542754
• LogD (pH = 7.4): 0.32986367
• Log P: 1.3682312
• 摩尔折射率: 92.7706 cm^3
• 极化性: 35.15354 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.39
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7