5-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 356341
• 分子式: C24H36N4O4S
• 平均质量: 476.63204
• 单一同位素质量: 476.24572665
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(N2CCOCC2)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C24H36N4O4S/c1-3-9-24(22(30)28(23(31)25-24)12-8-20-5-4-17-33-20)19-6-10-27(11-7-19)21(29)18(2)26-13-15-32-16-14-26/h4-5,17-19H,3,6-16H2,1-2H3,(H,25,31)
• InChIKey: KISSQASJFSQJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[2-(4-morpholinyl)propanoyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.532586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6174407
• LogD (pH = 7.4): 2.2487483
• Log P: 2.267348
• 摩尔折射率: 127.432 cm^3
• 极化性: 49.522884 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.58
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6