4-(3-fluorophenoxy)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 785516
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C17H20FN3O3/c1-20-10-7-19-15(20)12-21-8-5-17(6-9-21,16(22)23)24-14-4-2-3-13(18)11-14/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,22,23)
• InChIKey: JXHLGUZEUFQNAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0616498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52359945
• LogD (pH = 7.4): -1.0241952
• Log P: -0.52861094
• 摩尔折射率: 86.1042 cm^3
• 极化性: 33.096466 Å^3
• 极化表面积: 67.59 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: 1.87
• LOG S: -5.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5