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

• ChemBase编号: 364860
• 分子式: C27H37N5O2S
• 平均质量: 495.67998
• 单一同位素质量: 495.26679645
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1ccc(N(C)C)cc1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H37N5O2S/c1-5-27(25(33)32(26(34)29-27)18-14-24-20(2)28-19-35-24)22-12-16-31(17-13-22)15-6-7-21-8-10-23(11-9-21)30(3)4/h6-11,19,22H,5,12-18H2,1-4H3,(H,29,34)/b7-6+
• InChIKey: JHBVKJQCHBPGMK-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.404898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97465473
• LogD (pH = 7.4): 2.7934992
• Log P: 3.8062763
• 摩尔折射率: 143.6163 cm^3
• 极化性: 54.21839 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.59
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7