4-[(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]benzoic acid

• ChemBase编号: 558564
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c(CN2CC(Cc3ccc(C(=O)O)cc3)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)12-24-15-22-11-20(24)14-23-9-3-4-18(13-23)10-17-5-7-19(8-6-17)21(25)26/h5-8,11,15-16,18H,3-4,9-10,12-14H2,1-2H3,(H,25,26)
• InChIKey: GKJOZCAKRHLWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-3-yl)methyl]benzoic acid
• 别名: 4-({1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0481367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8404522
• LogD (pH = 7.4): 1.0674492
• Log P: 1.073556
• 摩尔折射率: 104.6397 cm^3
• 极化性: 39.95281 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7