N'-[3-(pyridin-4-yl)propyl]-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 760929
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(NC(=O)CCC(=O)NCCCc2ccncc2)c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCCc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-15-13-16(2)21(17(3)14-15)24-20(26)7-6-19(25)23-10-4-5-18-8-11-22-12-9-18/h8-9,11-14H,4-7,10H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: IUFFMSFRRWPVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[3-(pyridin-4-yl)propyl]-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N'-[3-(pyridin-4-yl)propyl]-N-(2,4,6-trimethylphenyl)succinamide
• 别名: N-mesityl-N'-(3-pyridin-4-ylpropyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.829704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1161468
• LogD (pH = 7.4): 3.2311037
• Log P: 3.2328472
• 摩尔折射率: 105.4685 cm^3
• 极化性: 39.611847 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.9
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8