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

• ChemBase编号: 591068
• 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(c(ccc2)C)C)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H26N4O/c1-4-21-20(25)17-8-6-10-22-19(17)24-13-11-23(12-14-24)18-9-5-7-15(2)16(18)3/h5-10H,4,11-14H2,1-3H3,(H,21,25)
• InChIKey: AWKFKRAYBBYGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 2-[4-(2,3-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): 3.510583
• LogD (pH = 7.4): 3.6521332
• Log P: 3.6542816
• 摩尔折射率: 103.9979 cm^3
• 极化性: 37.987133 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: 3.64
• LOG S: -4.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4