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

• ChemBase编号: 218166
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CCNC(=O)c1ccccc1)CC3
• Canonical SMILES: O=C(N1CCC2(CC1)NCCc1c2nc[nH]1)CCNC(=O)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c26-17(7-10-21-19(27)15-4-2-1-3-5-15)25-12-8-20(9-13-25)18-16(6-11-24-20)22-14-23-18/h1-5,14,24H,6-13H2,(H,21,27)(H,22,23)
• InChIKey: BZMREXHAPXLHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 164274076
• PubChem CID: 16408144

理论计算性质

• Acid pKa: 12.95628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7242172
• LogD (pH = 7.4): -1.1664989
• Log P: -0.30646378
• 摩尔折射率: 102.9716 cm^3
• 极化性: 39.190365 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 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