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

• ChemBase编号: 389144
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C16H23N3O3S2/c1-13-5-12-23-16(13)24(20,21)19-7-3-14(4-8-19)15-17-6-9-18(15)10-11-22-2/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3
• InChIKey: VRGGHHWBEVUFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-(3-methylthiophen-2-ylsulfonyl)piperidine
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-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): 1.2650831
• LogD (pH = 7.4): 1.9079876
• Log P: 1.9374855
• 摩尔折射率: 94.4481 cm^3
• 极化性: 37.13157 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: 1.72
• LOG S: -3.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5