5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 345850
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(cc(cc2)C)C)CC1)CCc1sccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C28H32N4O2S/c1-20-8-9-22(21(2)18-20)19-31-14-10-23(11-15-31)28(25-7-3-4-13-29-25)26(33)32(27(34)30-28)16-12-24-6-5-17-35-24/h3-9,13,17-18,23H,10-12,14-16,19H2,1-2H3,(H,30,34)
• InChIKey: HOOMMLSRKIGRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,4-dimethylbenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.794237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0254536
• LogD (pH = 7.4): 3.7030756
• Log P: 5.025083
• 摩尔折射率: 139.0685 cm^3
• 极化性: 53.532738 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.67
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7