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

• ChemBase编号: 633893
• 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)c2ccc(cc2)F)CC1)C1OCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C22H23FN4O2/c23-16-7-5-15(6-8-16)22(28)26-12-9-17(10-13-26)27-20-18(3-1-11-24-20)25-21(27)19-4-2-14-29-19/h1,3,5-8,11,17,19H,2,4,9-10,12-14H2
• InChIKey: PVZYSKQMWQRXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzoyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(4-fluorobenzoyl)-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-[1-(4-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: 40.99372 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