3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 527513
• 分子式: C24H30FN5O3S
• 平均质量: 487.5901032
• 单一同位素质量: 487.20533907
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)Cc2ncsc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)Cc1cscn1)C
• InChI: InChI=1S/C24H30FN5O3S/c1-28(2)10-11-30-22(32)24(27-23(30)33,14-17-4-3-5-19(25)12-17)18-6-8-29(9-7-18)21(31)13-20-15-34-16-26-20/h3-5,12,15-16,18H,6-11,13-14H2,1-2H3,(H,27,33)
• InChIKey: VQOQSUIQCXNIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.625441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0648602
• LogD (pH = 7.4): 0.68218005
• Log P: 1.8291347
• 摩尔折射率: 127.3545 cm^3
• 极化性: 48.762283 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.91
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7