5-butyl-1'-(3-fluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 397606
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cc(F)ccc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)F)nc[nH]2
• InChI: InChI=1S/C21H27FN4O/c1-2-3-10-26-11-7-18-19(24-15-23-18)21(26)8-12-25(13-9-21)20(27)16-5-4-6-17(22)14-16/h4-6,14-15H,2-3,7-13H2,1H3,(H,23,24)
• InChIKey: AZABNNYINCHBGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0075016506
• LogD (pH = 7.4): 1.5719702
• Log P: 2.4114556
• 摩尔折射率: 104.8534 cm^3
• 极化性: 39.474255 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4