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

• ChemBase编号: 723869
• 分子式: C26H25FN4O3S
• 平均质量: 492.5651032
• 单一同位素质量: 492.1631399
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2sc(cc2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1ccc(s1)C)c1cccnc1
• InChI: InChI=1S/C26H25FN4O3S/c1-17-4-9-22(35-17)23(32)30-13-10-19(11-14-30)26(20-3-2-12-28-15-20)24(33)31(25(34)29-26)16-18-5-7-21(27)8-6-18/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H,29,34)
• InChIKey: VILVOFFAZIGYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5052872
• LogD (pH = 7.4): 3.5607119
• Log P: 3.5625634
• 摩尔折射率: 130.0945 cm^3
• 极化性: 49.138474 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -7.05
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5