N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 780652
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCCc2ccccc2)CCNC1=O)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,14-23)21-17(24)13-16-18(25)20-10-12-22(16)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,23H,6,9-14H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: MMJQLUVBVHELMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.218007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7400556
• LogD (pH = 7.4): 0.58980656
• Log P: 0.72179973
• 摩尔折射率: 97.3887 cm^3
• 极化性: 38.030083 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8