5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 358550
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cn(c3c2cccc3)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C27H32N4O3/c1-29-17-20(23-9-4-5-10-24(23)29)18-31-13-11-21(12-14-31)27(25(32)30(2)26(33)28-27)16-19-7-6-8-22(15-19)34-3/h4-10,15,17,21H,11-14,16,18H2,1-3H3,(H,28,33)
• InChIKey: KNLWMPHFOHNZKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.446419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16992003
• LogD (pH = 7.4): 1.6706798
• Log P: 3.451151
• 摩尔折射率: 132.3485 cm^3
• 极化性: 52.148266 Å^3
• 极化表面积: 66.81 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: 3.61
• LOG S: -5.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5