5-[1-(6-hydroxypyridine-3-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 562716
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cnc(cc2)O)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc(nc1)O
• InChI: InChI=1S/C24H28N4O5/c1-24(18-10-12-27(13-11-18)21(30)17-5-8-20(29)25-15-17)22(31)28(23(32)26-24)14-9-16-3-6-19(33-2)7-4-16/h3-8,15,18H,9-14H2,1-2H3,(H,25,29)(H,26,32)
• InChIKey: UYJMRBTUJPRKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-hydroxypyridine-3-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6-hydroxypyridine-3-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(6-hydroxy-3-pyridinyl)carbonyl]-4-piperidinyl}-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.206304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9153186
• LogD (pH = 7.4): 1.9146665
• Log P: 1.9153363
• 摩尔折射率: 121.5805 cm^3
• 极化性: 46.256657 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.58
• LOG S: -5.74
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 5