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

• ChemBase编号: 668395
• 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(Cc1nc(oc1)c1ccccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1coc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C23H29N5O/c1-2-11-28-12-8-20-21(25-17-24-20)23(28)9-13-27(14-10-23)15-19-16-29-22(26-19)18-6-4-3-5-7-18/h3-7,16-17H,2,8-15H2,1H3,(H,24,25)
• InChIKey: IZOCIDHKGLLDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2-phenyl-1,3-oxazol-4-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: 12.9554205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40667993
• LogD (pH = 7.4): 1.8062661
• Log P: 2.515723
• 摩尔折射率: 124.9957 cm^3
• 极化性: 44.77089 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: 2.67
• LOG S: -3.32
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5