3-(4-acetylpiperazin-1-yl)-N-(2,6-diethylphenyl)propanamide

• ChemBase编号: 495622
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)C)CCN(CCC(=O)Nc2c(cccc2CC)CC)CC1
• Canonical SMILES: CCc1cccc(c1NC(=O)CCN1CCN(CC1)C(=O)C)CC
• InChI: InChI=1S/C19H29N3O2/c1-4-16-7-6-8-17(5-2)19(16)20-18(24)9-10-21-11-13-22(14-12-21)15(3)23/h6-8H,4-5,9-14H2,1-3H3,(H,20,24)
• InChIKey: OQQONOYKLHICMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetylpiperazin-1-yl)-N-(2,6-diethylphenyl)propanamide
• IUPAC传统名: 3-(4-acetylpiperazin-1-yl)-N-(2,6-diethylphenyl)propanamide
• 别名: 3-(4-acetylpiperazin-1-yl)-N-(2,6-diethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.319253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59949446
• LogD (pH = 7.4): 2.105574
• Log P: 2.3294613
• 摩尔折射率: 98.6551 cm^3
• 极化性: 37.31577 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6