5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 451975
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)/C(=C/C)/C)CC1)Cc1cscc1
• Canonical SMILES: C/C=C(/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1)\C
• InChI: InChI=1S/C23H26N4O3S/c1-3-16(2)20(28)26-10-6-18(7-11-26)23(19-5-4-9-24-13-19)21(29)27(22(30)25-23)14-17-8-12-31-15-17/h3-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-2H3,(H,25,30)/b16-3+
• InChIKey: PRJSADOBTAGPFU-HQYXKAPLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-2-methyl-2-butenoyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.793046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2686002
• LogD (pH = 7.4): 2.3249087
• Log P: 2.3258653
• 摩尔折射率: 119.0455 cm^3
• 极化性: 45.407074 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.92
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5