3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 487620
• 分子式: C25H31FN4O3S
• 平均质量: 486.6020432
• 单一同位素质量: 486.21009009
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2sccc2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C25H31FN4O3S/c1-28(2)11-5-12-30-23(32)25(27-24(30)33,17-18-6-3-7-20(26)16-18)19-9-13-29(14-10-19)22(31)21-8-4-15-34-21/h3-4,6-8,15-16,19H,5,9-14,17H2,1-2H3,(H,27,33)
• InChIKey: YXLAYEAVSHMSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(3-fluorobenzyl)-5-[1-(2-thienylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.789372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5462959
• LogD (pH = 7.4): 0.8853766
• Log P: 2.6267922
• 摩尔折射率: 130.222 cm^3
• 极化性: 49.41274 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: 1.64
• LOG S: -5.18
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7