5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 328744
• 分子式: C24H31F3N4O4
• 平均质量: 496.5225496
• 单一同位素质量: 496.22974015
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H31F3N4O4/c1-23(21(33)31(22(34)28-23)10-9-29-11-13-35-14-12-29)18-5-7-30(8-6-18)20(32)16-17-3-2-4-19(15-17)24(25,26)27/h2-4,15,18H,5-14,16H2,1H3,(H,28,34)
• InChIKey: GWLSMVFZGXUPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-3-[2-(4-morpholinyl)ethyl]-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.508535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94816226
• LogD (pH = 7.4): 1.623553
• Log P: 1.6448114
• 摩尔折射率: 122.7309 cm^3
• 极化性: 46.4665 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.53
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6