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

• ChemBase编号: 537488
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C23H30N4O/c1-17-5-7-18(8-6-17)15-26-13-10-23(11-14-26)21-20(24-16-25-21)9-12-27(23)22(28)19-3-2-4-19/h5-8,16,19H,2-4,9-15H2,1H3,(H,24,25)
• InChIKey: FIDCWIVPHBXOED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50575906
• LogD (pH = 7.4): 1.4599687
• Log P: 2.5529397
• 摩尔折射率: 111.7469 cm^3
• 极化性: 42.98592 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3