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

• ChemBase编号: 377409
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)C)nc[nH]2
• InChI: InChI=1S/C21H26N4O2/c1-3-18(26)25-10-7-17-19(23-14-22-17)21(25)8-11-24(12-9-21)20(27)16-6-4-5-15(2)13-16/h4-6,13-14H,3,7-12H2,1-2H3,(H,22,23)
• InChIKey: VBANVALLELYUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93115115
• LogD (pH = 7.4): 1.3736119
• Log P: 1.3857062
• 摩尔折射率: 104.7027 cm^3
• 极化性: 39.49979 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2