1-[1'-(2-fluoro-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 544116
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(cc(cc1)C)F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1F)C)nc[nH]2
• InChI: InChI=1S/C21H25FN4O2/c1-3-18(27)26-9-6-17-19(24-13-23-17)21(26)7-10-25(11-8-21)20(28)15-5-4-14(2)12-16(15)22/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,24)
• InChIKey: RKNHMCWVGNFPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-fluoro-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-fluoro-4-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2-fluoro-4-methylbenzoyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0738533
• LogD (pH = 7.4): 1.5163138
• Log P: 1.5284082
• 摩尔折射率: 104.9191 cm^3
• 极化性: 39.198425 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.66
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2