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

• ChemBase编号: 488690
• 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)c2cscc2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cscc1)C
• InChI: InChI=1S/C25H31FN4O3S/c1-28(2)10-4-11-30-23(32)25(27-24(30)33,16-18-5-3-6-21(26)15-18)20-7-12-29(13-8-20)22(31)19-9-14-34-17-19/h3,5-6,9,14-15,17,20H,4,7-8,10-13,16H2,1-2H3,(H,27,33)
• InChIKey: CJVPCTGNGXGLHC-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-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(3-fluorobenzyl)-5-[1-(3-thienylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.794005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6787357
• LogD (pH = 7.4): 0.752939
• Log P: 2.4950845
• 摩尔折射率: 130.4379 cm^3
• 极化性: 49.407356 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: -5.27
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7