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

• ChemBase编号: 454891
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O/c1-3-20-19(24)17-5-4-10-21-18(17)23-13-11-22(12-14-23)16-8-6-15(2)7-9-16/h4-10H,3,11-14H2,1-2H3,(H,20,24)
• InChIKey: NSLRGRSGFSTBMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.99662
• LogD (pH = 7.4): 3.1387045
• Log P: 3.1408603
• 摩尔折射率: 98.9567 cm^3
• 极化性: 36.221558 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4