4-(1H-imidazol-1-yl)-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 621907
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)COc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H21N3O4/c1-14-3-2-4-15(11-14)25-12-16(22)20-8-5-18(6-9-20,17(23)24)21-10-7-19-13-21/h2-4,7,10-11,13H,5-6,8-9,12H2,1H3,(H,23,24)
• InChIKey: IWHWTWYAVCPYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3899162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2288096
• LogD (pH = 7.4): -0.48618796
• Log P: 0.2498203
• 摩尔折射率: 90.7595 cm^3
• 极化性: 34.946976 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5