1'-(4-methylbenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 724114
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)C)nc[nH]2)C
• InChI: InChI=1S/C23H30N4O/c1-17(2)8-12-27-13-9-20-21(25-16-24-20)23(27)10-14-26(15-11-23)22(28)19-6-4-18(3)5-7-19/h4-8,16H,9-15H2,1-3H3,(H,24,25)
• InChIKey: CKKTUIZOMUKCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methylbenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-methylbenzoyl)-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(4-methylbenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0605546
• LogD (pH = 7.4): 2.467894
• Log P: 2.8195221
• 摩尔折射率: 114.9228 cm^3
• 极化性: 43.18275 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: 2.71
• LOG S: -4.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3