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

• ChemBase编号: 218692
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CCNC(=O)c1cc(c(cc1)OC)OC)CC3
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C22H29N5O4/c1-30-17-4-3-15(13-18(17)31-2)21(29)23-9-6-19(28)27-11-7-22(8-12-27)20-16(5-10-26-22)24-14-25-20/h3-4,13-14,26H,5-12H2,1-2H3,(H,23,29)(H,24,25)
• InChIKey: GAOKUPBWDLHFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-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: 3,4-dimethoxy-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: 164274602
• PubChem CID: 16408644

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.95257
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0395596
• LogD (pH = 7.4): -1.4818414
• Log P: -0.6218063
• 摩尔折射率: 115.898 cm^3
• 极化性: 44.260693 Å^3
• 极化表面积: 108.58 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds