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

• ChemBase编号: 560772
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1ccc(cc1)O)CC2
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H22N4O3/c1-13(24)23-9-6-16-17(21-12-20-16)19(23)7-10-22(11-8-19)18(26)14-2-4-15(25)5-3-14/h2-5,12,25H,6-11H2,1H3,(H,20,21)
• InChIKey: DGDWVPUHBBMFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-hydroxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(4-hydroxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 4-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.463162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5868438
• LogD (pH = 7.4): -0.17977281
• Log P: -0.13181631
• 摩尔折射率: 97.0155 cm^3
• 极化性: 36.52666 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.33
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 1