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

• ChemBase编号: 568719
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)Cc1c[nH]cn1)C(=O)O
• InChI: InChI=1S/C17H20FN3O3/c1-12-8-13(18)2-3-15(12)24-17(16(22)23)4-6-21(7-5-17)10-14-9-19-11-20-14/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,20)(H,22,23)
• InChIKey: VPEXNONAKPIACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1214943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.329244
• LogD (pH = 7.4): -0.6275057
• Log P: -0.33318293
• 摩尔折射率: 86.3995 cm^3
• 极化性: 33.100464 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: 1.61
• LOG S: -5.08
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5