3-{[(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 544435
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(N2CCC(CC2)OCc2cnccc2)ccc2c1[nH]cc2
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H20N4O/c1-2-14(12-19-8-1)13-23-16-6-10-22(11-7-16)17-4-3-15-5-9-20-18(15)21-17/h1-5,8-9,12,16H,6-7,10-11,13H2,(H,20,21)
• InChIKey: DPBQGMJXWWZJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.499735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7845892
• LogD (pH = 7.4): 2.3768837
• Log P: 2.3922856
• 摩尔折射率: 90.6135 cm^3
• 极化性: 34.817436 Å^3
• 极化表面积: 54.04 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4