N-ethyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 335618
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H24N4O3/c1-3-21-19(25)17-8-5-9-22-18(17)23-10-12-24(13-11-23)20(26)15-6-4-7-16(14-15)27-2/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
• InChIKey: NOPCGZSHZCOALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-2-[4-(3-methoxybenzoyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.21111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.520316
• LogD (pH = 7.4): 1.6576257
• Log P: 1.6597161
• 摩尔折射率: 104.8219 cm^3
• 极化性: 38.687355 Å^3
• 极化表面积: 74.77 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: 1.21
• LOG S: -2.92
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5