2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 748776
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-4-21-20(25)17-6-5-9-22-19(17)24-12-10-23(11-13-24)18-8-7-15(2)14-16(18)3/h5-9,14H,4,10-13H2,1-3H3,(H,21,25)
• InChIKey: YHNCZFHHTLYSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 2-[4-(2,4-dimethylphenyl)-1-piperazinyl]-N-ethylnicotinamide

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): 3.507212
• LogD (pH = 7.4): 3.6520875
• Log P: 3.6542816
• 摩尔折射率: 103.9979 cm^3
• 极化性: 37.986404 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: 3.69
• LOG S: -4.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4