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

• ChemBase编号: 500953
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H24N4O4/c1-13(25)24-8-5-16-18(22-12-21-16)20(24)6-9-23(10-7-20)19(27)15-4-3-14(28-2)11-17(15)26/h3-4,11-12,26H,5-10H2,1-2H3,(H,21,22)
• InChIKey: ALDRMENLSASWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-hydroxy-4-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(2-hydroxy-4-methoxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 2-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.093089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09514968
• LogD (pH = 7.4): 0.2684682
• Log P: 0.3605124
• 摩尔折射率: 103.4787 cm^3
• 极化性: 39.0696 Å^3
• 极化表面积: 98.76 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.11
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 2