1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 711574
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H32N4O2/c1-3-22-24-17(2)21(25-22)16-26-14-10-20(11-15-26)29-19-8-6-18(7-9-19)23(28)27-12-4-5-13-27/h6-9,20H,3-5,10-16H2,1-2H3,(H,24,25)
• InChIKey: HRSINTABUVSCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5657492
• LogD (pH = 7.4): 1.5133817
• Log P: 2.0271456
• 摩尔折射率: 115.4891 cm^3
• 极化性: 44.095722 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.01
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5