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

• ChemBase编号: 589011
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c([nH]cc1C)CN1C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H21N3O2/c1-10-8-14-12(15-10)9-16-7-3-2-4-11(16)5-6-13(17)18/h8,11H,2-7,9H2,1H3,(H,14,15)(H,17,18)
• InChIKey: UYAZUGFHMJEVMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.161937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7726629
• LogD (pH = 7.4): -1.831671
• Log P: -1.7644669
• 摩尔折射率: 68.8252 cm^3
• 极化性: 26.80185 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.09
• LOG S: -4.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5