5-ethyl-1'-[3-(1H-imidazol-2-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 758541
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)c1[nH]ccn1)nc[nH]2
• InChI: InChI=1S/C22H26N6O/c1-2-28-11-6-18-19(26-15-25-18)22(28)7-12-27(13-8-22)21(29)17-5-3-4-16(14-17)20-23-9-10-24-20/h3-5,9-10,14-15H,2,6-8,11-13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: GBSJNCWHHJNODB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4137958
• LogD (pH = 7.4): 0.6992467
• Log P: 1.2079629
• 摩尔折射率: 123.5684 cm^3
• 极化性: 43.208096 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.97
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3