4-(2-fluoro-5-methylphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 487255
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O)F
• InChI: InChI=1S/C19H19FN4O3/c1-12-2-3-14(20)15(10-12)27-19(18(25)26)5-8-24(9-6-19)17-13-4-7-21-16(13)22-11-23-17/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: CZDNFYDTWCJGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6863406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0387346
• LogD (pH = 7.4): 0.63971907
• Log P: 1.0529267
• 摩尔折射率: 97.8697 cm^3
• 极化性: 36.80487 Å^3
• 极化表面积: 91.34 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: 2.55
• LOG S: -3.68
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4