2-cyclohexyl-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 863680
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)CC2CCCCC2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c28-21(16-17-6-2-1-3-7-17)26-13-10-18(11-14-26)27-22-19(8-4-12-24-22)25-23(27)20-9-5-15-29-20/h4,8,12,17-18,20H,1-3,5-7,9-11,13-16H2
• InChIKey: ROFRHXIYYOCNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 3-[1-(cyclohexylacetyl)-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): 2.7554228
• LogD (pH = 7.4): 2.7554703
• Log P: 2.7554708
• 摩尔折射率: 111.3409 cm^3
• 极化性: 44.10786 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -5.07
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4