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

• ChemBase编号: 556849
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1OC1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H17ClN4O/c18-14-3-1-2-4-15(14)23-12-6-9-22(10-7-12)17-13-5-8-19-16(13)20-11-21-17/h1-5,8,11-12H,6-7,9-10H2,(H,19,20,21)
• InChIKey: IZUTXGLWDVPUNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9740453
• LogD (pH = 7.4): 3.2797668
• Log P: 3.4747167
• 摩尔折射率: 91.2925 cm^3
• 极化性: 34.854603 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.49
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3