5-ethyl-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 352787
• 分子式: C25H29FN4O3S
• 平均质量: 484.5861632
• 单一同位素质量: 484.19444003
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O3S/c1-3-25(23(32)30(24(33)28-25)15-12-21-17(2)27-16-34-21)19-10-13-29(14-11-19)22(31)9-6-18-4-7-20(26)8-5-18/h4-9,16,19H,3,10-15H2,1-2H3,(H,28,33)/b9-6+
• InChIKey: SPPRXCVPLHBECJ-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-4-piperidinyl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.99
• 极化表面积: 82.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.213272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0925426
• LogD (pH = 7.4): 3.0928018
• Log P: 3.092872
• 摩尔折射率: 129.1603 cm^3
• 极化性: 48.806557 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7