4-phenyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 593373
• 分子式: C18H17N3
• 平均质量: 275.34768
• 单一同位素质量: 275.14224756
• SMILES: n1c(N2CC=C(CC2)c2ccccc2)ccc2c1[nH]cc2
• Canonical SMILES: c1ccc(cc1)C1=CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N3/c1-2-4-14(5-3-1)15-9-12-21(13-10-15)17-7-6-16-8-11-19-18(16)20-17/h1-9,11H,10,12-13H2,(H,19,20)
• InChIKey: MNMBSKBHFMGVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,6-dihydro-2H-pyridine
• 别名: 6-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.498549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.565879
• LogD (pH = 7.4): 4.0713463
• Log P: 4.0845494
• 摩尔折射率: 87.1639 cm^3
• 极化性: 33.07842 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.98
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2