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

• ChemBase编号: 683588
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c12C3(NCCc2[nH]cn1)CCN(c1cc(cc(c1)C)C)CC3
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C18H24N4/c1-13-9-14(2)11-15(10-13)22-7-4-18(5-8-22)17-16(3-6-21-18)19-12-20-17/h9-12,21H,3-8H2,1-2H3,(H,19,20)
• InChIKey: DRJDKAJKWDHHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3,5-dimethylphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3,5-dimethylphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3,5-dimethylphenyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.1460904E-4
• LogD (pH = 7.4): 1.5798686
• Log P: 2.398701
• 摩尔折射率: 91.1079 cm^3
• 极化性: 34.293827 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.34
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 1