4-(2-fluoro-5-methylphenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 585165
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)Cc1ncc[nH]1)C(=O)O)F
• InChI: InChI=1S/C17H20FN3O3/c1-12-2-3-13(18)14(10-12)24-17(16(22)23)4-8-21(9-5-17)11-15-19-6-7-20-15/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,19,20)(H,22,23)
• InChIKey: YVXAIBBUXWOVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.095774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.024658348
• LogD (pH = 7.4): -0.6104213
• Log P: 0.02255563
• 摩尔折射率: 86.2487 cm^3
• 极化性: 33.100487 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.99
• LOG S: -5.4
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5