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

• ChemBase编号: 664638
• 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)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H17FN4O3/c19-12-2-1-3-13(10-12)26-18(17(24)25)5-8-23(9-6-18)16-14-4-7-20-15(14)21-11-22-16/h1-4,7,10-11H,5-6,8-9H2,(H,24,25)(H,20,21,22)
• InChIKey: HXCIVCYEUSCCNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.594158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52031714
• LogD (pH = 7.4): 0.1222722
• Log P: 0.5332327
• 摩尔折射率: 92.8285 cm^3
• 极化性: 35.04809 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: 2.19
• LOG S: -3.27
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4