4-{2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 743854
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3CC(N(CC3)C(C)C)CC)cccc2)CC1
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H31N3O3S/c1-4-17-15-22(9-10-23(17)16(2)3)20(24)18-7-5-6-8-19(18)21-11-13-27(25,26)14-12-21/h5-8,16-17H,4,9-15H2,1-3H3
• InChIKey: SLMYEJVLODVYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8500078
• LogD (pH = 7.4): 0.911985
• Log P: 1.5992389
• 摩尔折射率: 109.1205 cm^3
• 极化性: 42.491474 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: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.38
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4