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

• ChemBase编号: 622774
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)Oc1ccccc1F
• InChI: InChI=1S/C18H17FN4O3/c19-13-3-1-2-4-14(13)26-18(17(24)25)6-9-23(10-7-18)16-12-5-8-20-15(12)21-11-22-16/h1-5,8,11H,6-7,9-10H2,(H,24,25)(H,20,21,22)
• InChIKey: TXTIYWZHTJHHAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.04841 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
• Acid pKa: 3.6017606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5206932
• LogD (pH = 7.4): 0.12257411
• Log P: 0.53370816
• 摩尔折射率: 92.8285 cm^3

Provided by Chembridge

• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.19