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

• ChemBase编号: 552283
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)C1CCOCC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C1CCOCC1)nc[nH]2
• InChI: InChI=1S/C18H28N4O2/c1-2-16(23)22-8-3-15-17(20-13-19-15)18(22)6-9-21(10-7-18)14-4-11-24-12-5-14/h13-14H,2-12H2,1H3,(H,19,20)
• InChIKey: FOVFUEVOASNCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(oxan-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(oxan-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-1'-(tetrahydro-2H-pyran-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.62473
• LogD (pH = 7.4): -1.7835168
• Log P: -0.24759783
• 摩尔折射率: 93.1953 cm^3
• 极化性: 36.010517 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2