3-ethyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 739673
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C1(C(=O)O)(CN(Cc2n(ccn2)CCOC)CCC1)CC
• Canonical SMILES: COCCn1ccnc1CN1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C15H25N3O3/c1-3-15(14(19)20)5-4-7-17(12-15)11-13-16-6-8-18(13)9-10-21-2/h6,8H,3-5,7,9-12H2,1-2H3,(H,19,20)
• InChIKey: AWRJGMIMZCDQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2464688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3473554
• LogD (pH = 7.4): -1.419731
• Log P: -1.3455272
• 摩尔折射率: 80.1526 cm^3
• 极化性: 31.184404 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7