3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 656604
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-16-17(2)20(28-3)9-8-18(16)15-25-13-10-23-22(27)19(25)14-21(26)24-11-6-4-5-7-12-24/h8-9,19H,4-7,10-15H2,1-3H3,(H,23,27)
• InChIKey: NQQMRAWDTWJXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azepanyl)-2-oxoethyl]-4-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.202005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2871726
• LogD (pH = 7.4): 2.3123922
• Log P: 2.3693025
• 摩尔折射率: 110.8687 cm^3
• 极化性: 42.800064 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -1.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4