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

• ChemBase编号: 446924
• 分子式: C26H37FN4O3
• 平均质量: 472.5953832
• 单一同位素质量: 472.28496928
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/C(C)C)C
• InChI: InChI=1S/C26H37FN4O3/c1-19(2)9-10-23(32)30-15-11-21(12-16-30)26(18-20-7-5-8-22(27)17-20)24(33)31(25(34)28-26)14-6-13-29(3)4/h5,7-10,17,19,21H,6,11-16,18H2,1-4H3,(H,28,34)/b10-9+
• InChIKey: ZNMSEFUERMLBMQ-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43884683
• LogD (pH = 7.4): 0.99289364
• Log P: 2.7575593
• 摩尔折射率: 132.1324 cm^3
• 极化性: 50.284973 Å^3
• 极化表面积: 72.96 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: 2.85
• LOG S: -5.75
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7