1-[(3,5-dimethylphenyl)methyl]-4-[2-(propan-2-yloxy)propanoyl]piperazin-2-one

• ChemBase编号: 519916
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C(OC(C)C)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CC(OC(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)24-16(5)19(23)21-7-6-20(18(22)12-21)11-17-9-14(3)8-15(4)10-17/h8-10,13,16H,6-7,11-12H2,1-5H3
• InChIKey: OZFSGWZJKCNDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(propan-2-yloxy)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-isopropoxypropanoyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(2-isopropoxypropanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.413342
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2832732
• LogD (pH = 7.4): 2.2832732
• Log P: 2.2832732
• 摩尔折射率: 94.8002 cm^3
• 极化性: 36.493446 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5