5-methyl-1'-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 405075
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cc(no1)c1ccccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1onc(c1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H25N5O/c1-25-10-7-18-20(23-15-22-18)21(25)8-11-26(12-9-21)14-17-13-19(24-27-17)16-5-3-2-4-6-16/h2-6,13,15H,7-12,14H2,1H3,(H,22,23)
• InChIKey: ONYZFXGOZUXKSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0691803
• LogD (pH = 7.4): 0.62340647
• Log P: 1.9058812
• 摩尔折射率: 106.518 cm^3
• 极化性: 41.7714 Å^3
• 极化表面积: 61.19 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.63
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3