3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 476242
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2n(c3c(c2)cccc3)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C28H32N4O4/c1-28(26(34)32(27(35)29-28)17-12-19-8-10-22(36-3)11-9-19)21-13-15-31(16-14-21)25(33)24-18-20-6-4-5-7-23(20)30(24)2/h4-11,18,21H,12-17H2,1-3H3,(H,29,35)
• InChIKey: GRJBRDDIHQYFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(1-methylindole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.405296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0845551
• LogD (pH = 7.4): 3.0845132
• Log P: 3.0845556
• 摩尔折射率: 137.3037 cm^3
• 极化性: 53.457733 Å^3
• 极化表面积: 83.88 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -7.29
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5