3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propanoic acid

• ChemBase编号: 724827
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(n(cnc1)C)CN1CC(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCC1CCCN(C1)Cc1cncn1C
• InChI: InChI=1S/C13H21N3O2/c1-15-10-14-7-12(15)9-16-6-2-3-11(8-16)4-5-13(17)18/h7,10-11H,2-6,8-9H2,1H3,(H,17,18)
• InChIKey: KRSYVEGRHGAZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propanoic acid
• IUPAC传统名: 3-{1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl}propanoic acid
• 别名: 3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8486955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0022695
• LogD (pH = 7.4): -1.7833008
• Log P: -1.7713578
• 摩尔折射率: 69.8107 cm^3
• 极化性: 26.79623 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5