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

• ChemBase编号: 564453
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H28N6O/c1-29-20-7-3-2-6-19(20)27-13-11-26(12-14-27)17-5-4-10-28(15-17)22-18-8-9-23-21(18)24-16-25-22/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,23,24,25)
• InChIKey: PWSTZYVYRZZNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)piperazine
• 别名: 4-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.086422525
• LogD (pH = 7.4): 2.4721413
• Log P: 3.2832384
• 摩尔折射率: 116.7456 cm^3
• 极化性: 44.118927 Å^3
• 极化表面积: 60.52 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.38
• 极化表面积: 60.52 Å^2
• 可自由旋转的化学键: 4