1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 826167
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n(c(nc1)C)C)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1cnc(n1C)C)C(=O)O
• InChI: InChI=1S/C18H22FN3O3/c1-13-20-11-15(21(13)2)12-22-8-6-18(7-9-22,17(23)24)25-16-5-3-4-14(19)10-16/h3-5,10-11H,6-9,12H2,1-2H3,(H,23,24)
• InChIKey: ABQZQTKVAJDTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• 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
• Acid pKa: 3.0993721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1572059
• LogD (pH = 7.4): -0.6312842
• Log P: -0.59006983
• 摩尔折射率: 91.0954 cm^3
• 极化性: 34.851597 Å^3

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.79