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

• ChemBase编号: 217876
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)c1ccc(cc1)OCCCC)CC3
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C23H31N5O3/c1-2-3-14-31-18-6-4-17(5-7-18)22(30)24-15-20(29)28-12-9-23(10-13-28)21-19(8-11-27-23)25-16-26-21/h4-7,16,27H,2-3,8-15H2,1H3,(H,24,30)(H,25,26)
• InChIKey: COJLTGYVEHCVAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273786
• PubChem CID: 16407865

理论计算性质

• Acid pKa: 12.956357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7950013
• LogD (pH = 7.4): -0.23728342
• Log P: 0.62275124
• 摩尔折射率: 118.609 cm^3
• 极化性: 45.39563 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7
• 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