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

• ChemBase编号: 823300
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1cc(no1)c1ccccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1onc(c1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C23H29N5O/c1-2-11-28-12-8-20-22(25-17-24-20)23(28)9-13-27(14-10-23)16-19-15-21(26-29-19)18-6-4-3-5-7-18/h3-7,15,17H,2,8-14,16H2,1H3,(H,24,25)
• InChIKey: LNJZOIPYZUDOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7090599
• LogD (pH = 7.4): 1.6052206
• Log P: 2.7852116
• 摩尔折射率: 115.7906 cm^3
• 极化性: 45.461468 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.74
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5