5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 359699
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2ccccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O3S/c1-3-25(23(31)29(24(32)27-25)16-13-21-18(2)26-17-33-21)20-11-14-28(15-12-20)22(30)10-9-19-7-5-4-6-8-19/h4-8,17,20H,3,9-16H2,1-2H3,(H,27,32)
• InChIKey: VRQKWWPBNFTLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(3-phenylpropanoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.282968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.869318
• LogD (pH = 7.4): 2.8695862
• Log P: 2.8696465
• 摩尔折射率: 127.8506 cm^3
• 极化性: 49.272095 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.95
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7