3-ethyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 638431
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: C1(C(=O)O)(CN(Cc2n(cnc2)C)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cncn1C)C(=O)O
• InChI: InChI=1S/C13H21N3O2/c1-3-13(12(17)18)5-4-6-16(9-13)8-11-7-14-10-15(11)2/h7,10H,3-6,8-9H2,1-2H3,(H,17,18)
• InChIKey: PIBCAWDRXAHUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5047097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6814282
• LogD (pH = 7.4): -1.479297
• Log P: -1.4797846
• 摩尔折射率: 69.6596 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.52
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4