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

• ChemBase编号: 218096
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)CCCc1ccccc1)CC3
• Canonical SMILES: O=C(NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c28-19(8-4-7-17-5-2-1-3-6-17)23-15-20(29)27-13-10-22(11-14-27)21-18(9-12-26-22)24-16-25-21/h1-3,5-6,16,26H,4,7-15H2,(H,23,28)(H,24,25)
• InChIKey: VINZFRPLNPSCGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274006
• PubChem CID: 16408076

理论计算性质

• Acid pKa: 12.730705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.091926
• LogD (pH = 7.4): -0.534209
• Log P: 0.3258262
• 摩尔折射率: 111.5256 cm^3
• 极化性: 43.083717 Å^3
• 极化表面积: 90.12 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