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

• ChemBase编号: 662200
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C15H23N5O3S/c1-18-11-14(17-12-18)24(21,22)20-6-3-4-13(10-20)15-16-5-7-19(15)8-9-23-2/h5,7,11-13H,3-4,6,8-10H2,1-2H3
• InChIKey: QMWIUOLJUYWYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3257703
• LogD (pH = 7.4): 0.30541107
• Log P: 0.33319718
• 摩尔折射率: 91.1522 cm^3
• 极化性: 35.29647 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.49
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5