5-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 358882
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c(nc2C)cccc3)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H27N5O2S/c1-16-21(26-20-6-4-3-5-19(20)25-16)14-28-10-7-18(8-11-28)24(2)22(30)29(23(31)27-24)13-17-9-12-32-15-17/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,27,31)
• InChIKey: JIQDRZLRQZCPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.378439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53786045
• LogD (pH = 7.4): 2.2289464
• Log P: 2.6736474
• 摩尔折射率: 122.4632 cm^3
• 极化性: 48.798748 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.44
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5