3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 696664
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O3S/c27-22(25-11-13-30-14-12-25)16-21-23(28)24-9-10-26(21)17-18-5-4-8-20(15-18)29-19-6-2-1-3-7-19/h1-8,15,21H,9-14,16-17H2,(H,24,28)
• InChIKey: BMRUWBPNRWPCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.800726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3799326
• LogD (pH = 7.4): 2.0459988
• Log P: 2.0666423
• 摩尔折射率: 119.181 cm^3
• 极化性: 46.457367 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -2.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6