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

• ChemBase编号: 513399
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c12c(ncnc1[nH]cc2)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc2c1cc[nH]2)N1CCCCC1
• InChI: InChI=1S/C19H22N4/c1-14(23-11-3-2-4-12-23)15-5-7-16(8-6-15)18-17-9-10-20-19(17)22-13-21-18/h5-10,13-14H,2-4,11-12H2,1H3,(H,20,21,22)
• InChIKey: QJHICZVGARPPML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15700735
• LogD (pH = 7.4): 1.5132368
• Log P: 3.757373
• 摩尔折射率: 93.6291 cm^3
• 极化性: 37.824406 Å^3
• 极化表面积: 44.81 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: 3.02
• LOG S: -3.01
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3