3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 508286
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3[nH]c(nc3cc2)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C27H31N5O4/c1-17-28-22-9-6-19(16-23(22)29-17)24(33)31-13-11-20(12-14-31)27(2)25(34)32(26(35)30-27)15-10-18-4-7-21(36-3)8-5-18/h4-9,16,20H,10-15H2,1-3H3,(H,28,29)(H,30,35)
• InChIKey: UVIBJEGAAUFGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.033291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6751645
• LogD (pH = 7.4): 2.2347412
• Log P: 2.2514393
• 摩尔折射率: 134.7942 cm^3
• 极化性: 52.57476 Å^3
• 极化表面积: 107.63 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: 2
• Log P: 2.33
• LOG S: -6.92
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5