4-[3-(4-ethylpiperazine-1-carbonyl)-5-(4-methylthiophen-2-yl)benzenesulfonyl]morpholine

• ChemBase编号: 506532
• 分子式: C22H29N3O4S2
• 平均质量: 463.61336
• 单一同位素质量: 463.15994842
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)CC)cc(c2scc(c2)C)c1)N1CCOCC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1scc(c1)C
• InChI: InChI=1S/C22H29N3O4S2/c1-3-23-4-6-24(7-5-23)22(26)19-13-18(21-12-17(2)16-30-21)14-20(15-19)31(27,28)25-8-10-29-11-9-25/h12-16H,3-11H2,1-2H3
• InChIKey: NXSGGOQTRKRJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-ethylpiperazine-1-carbonyl)-5-(4-methylthiophen-2-yl)benzenesulfonyl]morpholine
• IUPAC传统名: 4-[3-(4-ethylpiperazine-1-carbonyl)-5-(4-methylthiophen-2-yl)benzenesulfonyl]morpholine
• 别名: 4-{[3-[(4-ethyl-1-piperazinyl)carbonyl]-5-(4-methyl-2-thienyl)phenyl]sulfonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78693783
• LogD (pH = 7.4): 2.1161203
• Log P: 2.247843
• 摩尔折射率: 123.8216 cm^3
• 极化性: 48.98422 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.86
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3