4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(propan-2-yl)piperidine

• ChemBase编号: 347929
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(CC1)C(C)C)C1OCCC1
• Canonical SMILES: CC(N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)21-10-7-14(8-11-21)22-17-15(5-3-9-19-17)20-18(22)16-6-4-12-23-16/h3,5,9,13-14,16H,4,6-8,10-12H2,1-2H3
• InChIKey: PECBKEUWCHGKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(propan-2-yl)piperidine
• IUPAC传统名: 1-isopropyl-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-(1-isopropyl-4-piperidinyl)-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3793241
• LogD (pH = 7.4): -0.076391056
• Log P: 1.9998558
• 摩尔折射率: 90.4598 cm^3
• 极化性: 35.869896 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2