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

• ChemBase编号: 651848
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(cc(cc1)C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1C)C)nc[nH]2
• InChI: InChI=1S/C22H28N4O2/c1-4-19(27)26-10-7-18-20(24-14-23-18)22(26)8-11-25(12-9-22)21(28)17-6-5-15(2)13-16(17)3/h5-6,13-14H,4,7-12H2,1-3H3,(H,23,24)
• InChIKey: ZHVPNYZLMUWRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,4-dimethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2,4-dimethylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2,4-dimethylbenzoyl)-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): 1.4445724
• LogD (pH = 7.4): 1.8870332
• Log P: 1.8991276
• 摩尔折射率: 109.7439 cm^3
• 极化性: 41.263546 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: 1.6
• LOG S: -3.34
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2