3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(2-ethylbutyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 427278
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC(CC)CC)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCC(CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC)CC
• InChI: InChI=1S/C24H37N3O4/c1-6-17(7-2)15-26-13-11-19(12-14-26)24(3)22(28)27(23(29)25-24)16-18-9-8-10-20(30-4)21(18)31-5/h8-10,17,19H,6-7,11-16H2,1-5H3,(H,25,29)
• InChIKey: NKCFBDNHBFXYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(2-ethylbutyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(2-ethylbutyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-[1-(2-ethylbutyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.6565075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.007169638
• LogD (pH = 7.4): 0.9408018
• Log P: 3.3193288
• 摩尔折射率: 121.1557 cm^3
• 极化性: 47.317863 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5