1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 413286
• 分子式: C21H38N4O2S
• 平均质量: 410.61702
• 单一同位素质量: 410.27154748
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(N2CCCC2)CC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCC(CC1)N1CCCC1)C
• InChI: InChI=1S/C21H38N4O2S/c1-17(2)7-14-25-20(15-22-21(25)28(26,27)18(3)4)16-23-12-8-19(9-13-23)24-10-5-6-11-24/h15,17-19H,5-14,16H2,1-4H3
• InChIKey: RJUIZJUOOHLUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63954246
• LogD (pH = 7.4): 0.9483864
• Log P: 2.5856915
• 摩尔折射率: 116.2223 cm^3
• 极化性: 45.957767 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -0.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6