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

• ChemBase编号: 479284
• 分子式: C26H31FN4O3S
• 平均质量: 498.6127432
• 单一同位素质量: 498.21009009
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2sccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C26H31FN4O3S/c1-29(2)14-15-31-24(33)26(28-25(31)34,18-19-5-3-6-21(27)17-19)20-10-12-30(13-11-20)23(32)9-8-22-7-4-16-35-22/h3-9,16-17,20H,10-15,18H2,1-2H3,(H,28,34)/b9-8+
• InChIKey: CWZNKGLNOHGMPV-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.915511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32866275
• LogD (pH = 7.4): 2.0756848
• Log P: 3.2224653
• 摩尔折射率: 135.1023 cm^3
• 极化性: 51.26555 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.55
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7