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

• ChemBase编号: 699209
• 分子式: C18H16FN3
• 平均质量: 293.3381432
• 单一同位素质量: 293.13282575
• SMILES: n1c(N2CC=C(c3ccc(cc3)F)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H16FN3/c19-16-4-1-13(2-5-16)14-8-11-22(12-9-14)17-6-3-15-7-10-20-18(15)21-17/h1-8,10H,9,11-12H2,(H,20,21)
• InChIKey: KNSKMZHAHKNFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,6-dihydro-2H-pyridine
• 别名: 6-[4-(4-fluorophenyl)-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): 3.7085812
• LogD (pH = 7.4): 4.2140484
• Log P: 4.227251
• 摩尔折射率: 87.3803 cm^3
• 极化性: 32.665943 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: 3.26
• LOG S: -4.12
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2