3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 382777
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cnc(cc2)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C25H30N4O5/c1-16-8-9-17(14-26-16)22(30)28-12-10-19(11-13-28)25(2)23(31)29(24(32)27-25)15-18-6-5-7-20(33-3)21(18)34-4/h5-9,14,19H,10-13,15H2,1-4H3,(H,27,32)
• InChIKey: ZCHCSPLDEBPKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.046036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.280767
• LogD (pH = 7.4): 1.3090103
• Log P: 1.3094817
• 摩尔折射率: 125.5858 cm^3
• 极化性: 48.081566 Å^3
• 极化表面积: 101.07 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: 1
• Log P: 1.27
• LOG S: -5.67
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 4