2-(1H-1,3-benzodiazol-1-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 740991
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H26N6O/c1-15(27-14-24-16-5-3-4-6-18(16)27)20(28)26-11-8-21(9-12-26)19-17(22-13-23-19)7-10-25(21)2/h3-6,13-15H,7-12H2,1-2H3,(H,22,23)
• InChIKey: OUEJFGHIFQCKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[2-(1H-benzimidazol-1-yl)propanoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1780213
• LogD (pH = 7.4): 0.48766562
• Log P: 0.84395355
• 摩尔折射率: 107.8929 cm^3
• 极化性: 42.506092 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2