1-[1'-(4-ethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 710055
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)CC)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-3-16-4-6-17(7-5-16)21(28)25-12-9-22(10-13-25)20-18(23-15-24-20)8-11-26(22)19(27)14-29-2/h4-7,15H,3,8-14H2,1-2H3,(H,23,24)
• InChIKey: IXGIGFFOFNTHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-ethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(4-ethylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(4-ethylbenzoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.501078
• LogD (pH = 7.4): 0.94352394
• Log P: 0.9556175
• 摩尔折射率: 111.1302 cm^3
• 极化性: 42.044903 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.98
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4