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

• ChemBase编号: 563734
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc(F)ccc2)CC1)C1OCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C22H23FN4O2/c23-16-5-1-4-15(14-16)22(28)26-11-8-17(9-12-26)27-20-18(6-2-10-24-20)25-21(27)19-7-3-13-29-19/h1-2,4-6,10,14,17,19H,3,7-9,11-13H2
• InChIKey: PLRSYKJKSARYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(3-fluorobenzoyl)-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-[1-(3-fluorobenzoyl)-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): 2.4501963
• LogD (pH = 7.4): 2.450243
• Log P: 2.4502435
• 摩尔折射率: 106.4505 cm^3
• 极化性: 40.994427 Å^3
• 极化表面积: 60.25 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: 1.11
• LOG S: -5.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3