5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 654038
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCN1C(=O)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H29N3O3/c1-16-8-10-18(11-9-16)24-14-17(2)23(15-21(24)27)20(26)7-5-13-22-12-4-3-6-19(22)25/h8-11,17H,3-7,12-15H2,1-2H3
• InChIKey: OQQPVXQARSKWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[4-(2-oxo-1-piperidinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294401
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2675247
• LogD (pH = 7.4): 1.267525
• Log P: 1.267525
• 摩尔折射率: 103.879 cm^3
• 极化性: 40.0389 Å^3
• 极化表面积: 60.93 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: 1.88
• LOG S: -3.51
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5