1'-[4-(furan-2-yl)benzoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 576466
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1ccc(c3occc3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)c1ccco1)nc[nH]2
• InChI: InChI=1S/C22H24N4O2/c1-25-11-8-18-20(24-15-23-18)22(25)9-12-26(13-10-22)21(27)17-6-4-16(5-7-17)19-3-2-14-28-19/h2-7,14-15H,8-13H2,1H3,(H,23,24)
• InChIKey: NMRGYABGBQEKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-(furan-2-yl)benzoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[4-(furan-2-yl)benzoyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[4-(2-furyl)benzoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 摩尔折射率: 108.2905 cm^3
• 极化性: 42.10584 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07709133
• LogD (pH = 7.4): 1.3168209
• Log P: 1.6523267

Provided by Chembridge

• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.29