N-(2,4-dimethylphenyl)-3-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamido}propanamide

• ChemBase编号: 574059
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)Nc1c(cc(cc1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-13(2)24-10-9-22-20(27)17(24)12-19(26)21-8-7-18(25)23-16-6-5-14(3)11-15(16)4/h5-6,11,13,17H,7-10,12H2,1-4H3,(H,21,26)(H,22,27)(H,23,25)
• InChIKey: POXUIETZTDVCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamido}propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[2-(1-isopropyl-3-oxopiperazin-2-yl)acetamido]propanamide
• 别名: N-(2,4-dimethylphenyl)-3-{[(1-isopropyl-3-oxopiperazin-2-yl)acetyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.01201
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3977345
• LogD (pH = 7.4): 1.0305419
• Log P: 1.2065707
• 摩尔折射率: 106.3819 cm^3
• 极化性: 40.378437 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.63
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7