3-methoxy-N-(3-oxo-3-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)benzamide

• ChemBase编号: 217704
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CCNC(=O)c1cc(OC)ccc1)CC3
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C21H27N5O3/c1-29-16-4-2-3-15(13-16)20(28)22-9-6-18(27)26-11-7-21(8-12-26)19-17(5-10-25-21)23-14-24-19/h2-4,13-14,25H,5-12H2,1H3,(H,22,28)(H,23,24)
• InChIKey: NMRFFECQVVRXGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273614
• PubChem CID: 16407701

理论计算性质

• Acid pKa: 12.950441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8818884
• LogD (pH = 7.4): -1.3241701
• Log P: -0.46413505
• 摩尔折射率: 109.4348 cm^3
• 极化性: 41.722622 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 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