4-{3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzoyl}thiomorpholine

• ChemBase编号: 664756
• 分子式: C22H27N3O3S2
• 平均质量: 445.59808
• 单一同位素质量: 445.14938374
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCSCC2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H27N3O3S2/c1-23-7-9-25(10-8-23)30(27,28)21-16-19(18-5-3-2-4-6-18)15-20(17-21)22(26)24-11-13-29-14-12-24/h2-6,15-17H,7-14H2,1H3
• InChIKey: WVDKRCOUMUWVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzoyl}thiomorpholine
• IUPAC传统名: 4-[3-(4-methylpiperazin-1-ylsulfonyl)-5-phenylbenzoyl]thiomorpholine
• 别名: 4-({5-[(4-methyl-1-piperazinyl)sulfonyl]-3-biphenylyl}carbonyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6024354
• LogD (pH = 7.4): 2.1651635
• Log P: 2.1801248
• 摩尔折射率: 123.4275 cm^3
• 极化性: 49.0795 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.95
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3