1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 597201
• 分子式: C17H17ClFN3O4
• 平均质量: 381.7859832
• 单一同位素质量: 381.08916194
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(cc3)F)C)(C(=O)O)CC2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)c1n[nH]cc1Cl)C(=O)O
• InChI: InChI=1S/C17H17ClFN3O4/c1-10-8-11(19)2-3-13(10)26-17(16(24)25)4-6-22(7-5-17)15(23)14-12(18)9-20-21-14/h2-3,8-9H,4-7H2,1H3,(H,20,21)(H,24,25)
• InChIKey: OEDDVROHNONTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.358254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45226955
• LogD (pH = 7.4): -0.83415014
• Log P: 2.5797822
• 摩尔折射率: 92.4162 cm^3
• 极化性: 34.661827 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4