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

• ChemBase编号: 652913
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12C3(NCCc2[nH]cn1)CCN(c1ccc(cc1)OC)CC3
• Canonical SMILES: COc1ccc(cc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C17H22N4O/c1-22-14-4-2-13(3-5-14)21-10-7-17(8-11-21)16-15(6-9-20-17)18-12-19-16/h2-5,12,20H,6-11H2,1H3,(H,18,19)
• InChIKey: QUVHRBFCBVEEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methoxyphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-methoxyphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(4-methoxyphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.960203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1973809
• LogD (pH = 7.4): 0.395053
• Log P: 1.2141869
• 摩尔折射率: 87.4887 cm^3
• 极化性: 33.270542 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.52
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 2