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

• ChemBase编号: 566541
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)Oc1ccccc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-4-2-3-5-15(13)26-19(18(24)25)7-10-23(11-8-19)17-14-6-9-20-16(14)21-12-22-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: KHFDRZJEUVLXIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7287006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8986742
• LogD (pH = 7.4): 0.49915853
• Log P: 0.9135037
• 摩尔折射率: 97.6533 cm^3
• 极化性: 37.09788 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: -3.55
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4