4-(methoxymethyl)-1-{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 818371
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN1CCC(CC1)COC)CC(C)C
• Canonical SMILES: COCC1CCN(CC1)Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1
• InChI: InChI=1S/C20H35N3O4S/c1-16(2)12-23-18(13-22-8-6-17(7-9-22)14-26-3)11-21-20(23)28(24,25)15-19-5-4-10-27-19/h11,16-17,19H,4-10,12-15H2,1-3H3
• InChIKey: SPFGTKYZHQNVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-1-{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(methoxymethyl)-1-{[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}piperidine
• 别名: 1-({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 18.208725
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2675685
• LogD (pH = 7.4): 1.6919968
• Log P: 1.7012765
• 摩尔折射率: 110.6024 cm^3
• 极化性: 44.00231 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.17
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7