1-{3-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase编号: 485505
• 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(=O)CCN2C(=O)CCCCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H29N3O3/c1-16-12-17(2)14-18(13-16)24-11-10-23(15-21(24)27)20(26)7-9-22-8-5-3-4-6-19(22)25/h12-14H,3-11,15H2,1-2H3
• InChIKey: TXLSZHIOQQZNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC传统名: 1-{3-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}azepan-2-one
• 别名: 1-{3-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2-azepanone

理论计算性质

JChem

• Acid pKa: 15.302318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5202787
• LogD (pH = 7.4): 1.5202788
• Log P: 1.5202788
• 摩尔折射率: 104.3474 cm^3
• 极化性: 39.963314 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4