1'-(2-chloro-5-fluorobenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 731021
• 分子式: C19H22ClFN4O
• 平均质量: 376.8555832
• 单一同位素质量: 376.14661724
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(ccc(c1)F)Cl)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(F)ccc1Cl)nc[nH]2
• InChI: InChI=1S/C19H22ClFN4O/c1-2-25-8-5-16-17(23-12-22-16)19(25)6-9-24(10-7-19)18(26)14-11-13(21)3-4-15(14)20/h3-4,11-12H,2,5-10H2,1H3,(H,22,23)
• InChIKey: GSISDEDDCMKXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-chloro-5-fluorobenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-chloro-5-fluorobenzoyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2-chloro-5-fluorobenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12128792
• LogD (pH = 7.4): 1.5912552
• Log P: 2.0484092
• 摩尔折射率: 100.5332 cm^3
• 极化性: 37.721313 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2