1'-(2,3-difluorobenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 579867
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1F)F)nc[nH]2
• InChI: InChI=1S/C20H24F2N4O/c1-2-9-26-10-6-16-18(24-13-23-16)20(26)7-11-25(12-8-20)19(27)14-4-3-5-15(21)17(14)22/h3-5,13H,2,6-12H2,1H3,(H,23,24)
• InChIKey: FTBJBYZEMKKINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,3-difluorobenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,3-difluorobenzoyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2,3-difluorobenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08751935
• LogD (pH = 7.4): 1.4503821
• Log P: 2.1095889
• 摩尔折射率: 100.4688 cm^3
• 极化性: 37.349438 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3