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

• ChemBase编号: 592262
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(CC1)CCOc1ccccc1
• Canonical SMILES: OC(=O)C1(CCOc2ccccc2)CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H22N4O3/c25-19(26)20(9-13-27-15-4-2-1-3-5-15)7-11-24(12-8-20)18-16-6-10-21-17(16)22-14-23-18/h1-6,10,14H,7-9,11-13H2,(H,25,26)(H,21,22,23)
• InChIKey: VQJPHRDZOHWUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.173611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0444654
• LogD (pH = 7.4): 0.6382469
• Log P: 1.019829
• 摩尔折射率: 102.176 cm^3
• 极化性: 39.012215 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.76
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6