1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine

• ChemBase编号: 436266
• 分子式: C18H33N3O3S
• 平均质量: 371.53792
• 单一同位素质量: 371.22426293
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CCC(CC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCC(CC1)C
• InChI: InChI=1S/C18H33N3O3S/c1-15(2)7-12-25(22,23)18-19-13-17(21(18)10-11-24-4)14-20-8-5-16(3)6-9-20/h13,15-16H,5-12,14H2,1-4H3
• InChIKey: CJMFWCYLWIXWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
• IUPAC传统名: 1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}-4-methylpiperidine
• 别名: 1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8937175
• LogD (pH = 7.4): 2.3089604
• Log P: 2.3179255
• 摩尔折射率: 101.8799 cm^3
• 极化性: 40.33809 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.62
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7