4-(2-fluoro-5-methylphenoxy)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 715918
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)Cc1cnn(c1)C)C(=O)O)F
• InChI: InChI=1S/C18H22FN3O3/c1-13-3-4-15(19)16(9-13)25-18(17(23)24)5-7-22(8-6-18)12-14-10-20-21(2)11-14/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,24)
• InChIKey: WMJSNMAQUBQGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0605078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37101534
• LogD (pH = 7.4): -0.47410265
• Log P: -0.37275597
• 摩尔折射率: 102.8703 cm^3
• 极化性: 34.845776 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: 1.82
• LOG S: -5.36
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5