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

• ChemBase编号: 218606
• 分子式: C19H22BrN5O2
• 平均质量: 432.31428
• 单一同位素质量: 431.09568697
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)c1cc(Br)ccc1)CC3
• Canonical SMILES: Brc1cccc(c1)C(=O)NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C19H22BrN5O2/c20-14-3-1-2-13(10-14)18(27)21-11-16(26)25-8-5-19(6-9-25)17-15(4-7-24-19)22-12-23-17/h1-3,10,12,24H,4-9,11H2,(H,21,27)(H,22,23)
• InChIKey: PAKXOKBZCKWNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-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: 3-bromo-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: 164274516
• PubChem CID: 16408559

理论计算性质

• Acid pKa: 12.950467
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1924765
• LogD (pH = 7.4): -0.63475853
• Log P: 0.22527611
• 摩尔折射率: 105.895 cm^3
• 极化性: 40.172504 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 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