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

• ChemBase编号: 481260
• 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)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1cc[nH]2)CCOc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-14-20(9-12-26-16-5-2-1-3-6-16)8-4-11-24(13-20)19-17-7-10-21-18(17)22-15-23-19/h1-3,5-7,10,15,25H,4,8-9,11-14H2,(H,21,22,23)
• InChIKey: AYKPPFAUNDEDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5492115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3743
• LogD (pH = 7.4): 2.6791592
• Log P: 2.8730712
• 摩尔折射率: 102.0795 cm^3
• 极化性: 39.114197 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: 2.56
• LOG S: -3.96
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6