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

• ChemBase编号: 673337
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H24N6O/c1-26-10-5-17-18(25-14-24-17)21(26)6-11-27(12-7-21)20(28)16-4-2-3-15(13-16)19-22-8-9-23-19/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: SLURKEAVSDDRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5396389
• LogD (pH = 7.4): 0.48702314
• Log P: 0.85115486
• 摩尔折射率: 118.8198 cm^3
• 极化性: 41.366142 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.41
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2