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

• ChemBase编号: 388711
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C19H24FN3O3/c1-3-23-13-15(11-21-23)12-22-8-6-19(7-9-22,18(24)25)26-17-10-14(2)4-5-16(17)20/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,24,25)
• InChIKey: FTACMTKGKPLEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.062912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.013732806
• LogD (pH = 7.4): -0.12717466
• Log P: -0.015359295
• 摩尔折射率: 107.6189 cm^3
• 极化性: 36.676914 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.91
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6