3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine

• ChemBase编号: 764838
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C16H23N3O3S2/c1-13-10-15(23-12-13)24(20,21)19-6-3-4-14(11-19)16-17-5-7-18(16)8-9-22-2/h5,7,10,12,14H,3-4,6,8-9,11H2,1-2H3
• InChIKey: SULLUNBMYUGUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(4-methylthiophen-2-ylsulfonyl)piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(4-methyl-2-thienyl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4351648
• LogD (pH = 7.4): 2.0656161
• Log P: 2.0933928
• 摩尔折射率: 94.2941 cm^3
• 极化性: 37.131763 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5