2-oxo-N-phenyl-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}acetamide

• ChemBase编号: 570975
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C(=O)Nc1ccccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C(=O)Nc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-2-11-26-12-8-17-18(23-15-22-17)21(26)9-13-25(14-10-21)20(28)19(27)24-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,22,23)(H,24,27)
• InChIKey: PLORKSIQERLALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-phenyl-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}acetamide
• IUPAC传统名: 2-oxo-N-phenyl-2-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}acetamide
• 别名: 2-oxo-N-phenyl-2-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.256541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9396195
• LogD (pH = 7.4): 0.6140037
• Log P: 1.3639066
• 摩尔折射率: 109.4377 cm^3
• 极化性: 41.23227 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.19
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4