1'-(3-ethoxybenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 349408
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc(OCC)ccc1)CC2
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H26N4O2/c1-3-26-16-6-4-5-15(13-16)19(25)24-11-8-20(9-12-24)18-17(21-14-22-18)7-10-23(20)2/h4-6,13-14H,3,7-12H2,1-2H3,(H,21,22)
• InChIKey: SSUIDBUQZDZTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-ethoxybenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-ethoxybenzoyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-ethoxybenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58704925
• LogD (pH = 7.4): 0.80758303
• Log P: 1.1439914
• 摩尔折射率: 101.9752 cm^3
• 极化性: 38.648388 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3