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

• ChemBase编号: 688959
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(CNC(=O)c2ccncc2)(C)C)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(CNC(=O)c1ccncc1)(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-19-9-11-20(12-10-19)16(2,3)13-18-15(21)14-5-7-17-8-6-14/h5-8H,4,9-13H2,1-3H3,(H,18,21)
• InChIKey: AXRAVIJVTYCTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]pyridine-4-carboxamide
• 别名: N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.149365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0912983
• LogD (pH = 7.4): -0.32940516
• Log P: 0.7496135
• 摩尔折射率: 85.751 cm^3
• 极化性: 33.00229 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.43
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5