2-(3-methylphenyl)-N-(2-oxo-2-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)acetamide

• ChemBase编号: 218320
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)Cc1cc(ccc1)C)CC3
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C21H27N5O2/c1-15-3-2-4-16(11-15)12-18(27)22-13-19(28)26-9-6-21(7-10-26)20-17(5-8-25-21)23-14-24-20/h2-4,11,14,25H,5-10,12-13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: SHISZPBHIJLIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-N-(2-oxo-2-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)acetamide
• IUPAC传统名: 2-(3-methylphenyl)-N-(2-oxo-2-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)acetamide

登记号

• PubChem SID: 164274230
• PubChem CID: 16408291

理论计算性质

• Acid pKa: 12.67699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4676418
• LogD (pH = 7.4): -0.9099251
• Log P: -0.04988974
• 摩尔折射率: 107.3648 cm^3
• 极化性: 41.16623 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds