5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 590497
• 分子式: C26H34FN5O3
• 平均质量: 483.5782632
• 单一同位素质量: 483.26456819
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(cc([nH]2)C)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C26H34FN5O3/c1-17-14-18(2)28-22(17)23(33)31-10-8-20(9-11-31)26(16-19-6-5-7-21(27)15-19)24(34)32(25(35)29-26)13-12-30(3)4/h5-7,14-15,20,28H,8-13,16H2,1-4H3,(H,29,35)
• InChIKey: VLHBCOIJKHRJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.931881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.376608
• LogD (pH = 7.4): 1.3704232
• Log P: 2.5171943
• 摩尔折射率: 133.2939 cm^3
• 极化性: 50.11937 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -5.59
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6