4-(4-fluoro-2-methylphenoxy)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 464032
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2c(cc(cc2)F)C)(C(=O)O)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C18H22FN3O3/c1-13-11-14(19)3-4-15(13)25-18(17(23)24)5-8-22(9-6-18)12-16-20-7-10-21(16)2/h3-4,7,10-11H,5-6,8-9,12H2,1-2H3,(H,23,24)
• InChIKey: CVDWLLKUZZSCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1390922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03663861
• LogD (pH = 7.4): -0.51061505
• Log P: -0.041837886
• 摩尔折射率: 91.1454 cm^3
• 极化性: 34.853764 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: 2.36
• LOG S: -5.82
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5