3-[(4-fluorophenyl)methyl]-5-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 852522
• 分子式: C25H24FN5O3S
• 平均质量: 493.5531632
• 单一同位素质量: 493.15838887
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2nc(sc2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1csc(n1)C)c1cccnc1
• InChI: InChI=1S/C25H24FN5O3S/c1-16-28-21(15-35-16)22(32)30-11-8-18(9-12-30)25(19-3-2-10-27-13-19)23(33)31(24(34)29-25)14-17-4-6-20(26)7-5-17/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,29,34)
• InChIKey: AUUXLOPVMCKNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.816919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1142416
• LogD (pH = 7.4): 2.169103
• Log P: 2.171529
• 摩尔折射率: 127.4254 cm^3
• 极化性: 48.29686 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -6.5
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5