[4-(2-phenoxyethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanol

• ChemBase编号: 717233
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H24N4O2/c25-14-20(9-13-26-16-4-2-1-3-5-16)7-11-24(12-8-20)19-17-6-10-21-18(17)22-15-23-19/h1-6,10,15,25H,7-9,11-14H2,(H,21,22,23)
• InChIKey: LPSCORAWWBFRKQ-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}piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenoxyethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanol
• 别名: [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.550548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2158861
• LogD (pH = 7.4): 2.5218816
• Log P: 2.7171638
• 摩尔折射率: 102.2335 cm^3
• 极化性: 39.114204 Å^3
• 极化表面积: 74.27 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6