1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 576324
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: n1(c(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cncn1CC(C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-17(2)13-26-16-24-12-21(26)15-25-10-6-8-20(14-25)23(27)19-7-5-9-22(11-19)28-18(3)4/h5,7,9,11-12,16-18,20H,6,8,10,13-15H2,1-4H3
• InChIKey: ONRQYHHAZOAIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• 别名: {1-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.346375
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.126293
• LogD (pH = 7.4): 3.5160415
• Log P: 3.7831218
• 摩尔折射率: 113.7495 cm^3
• 极化性: 43.964725 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8