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

• ChemBase编号: 217931
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)Cc1ccc(cc1)OCC)CC3
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C22H29N5O3/c1-2-30-17-5-3-16(4-6-17)13-19(28)23-14-20(29)27-11-8-22(9-12-27)21-18(7-10-26-22)24-15-25-21/h3-6,15,26H,2,7-14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: LXKFSIOPKHWHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 164273841
• PubChem CID: 16407920

理论计算性质

• Acid pKa: 12.588016
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7819264
• LogD (pH = 7.4): -1.2242101
• Log P: -0.36417443
• 摩尔折射率: 113.5354 cm^3
• 极化性: 43.770737 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 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