5-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 458117
• 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)Cc2c(F)cccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccsc1)c1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C26H25FN4O3S/c27-22-6-2-1-4-19(22)14-23(32)30-11-7-20(8-12-30)26(21-5-3-10-28-15-21)24(33)31(25(34)29-26)16-18-9-13-35-17-18/h1-6,9-10,13,15,17,20H,7-8,11-12,14,16H2,(H,29,34)
• InChIKey: BPSKYLBJBHQOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-fluorophenyl)acetyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.361592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7071607
• LogD (pH = 7.4): 2.7631764
• Log P: 2.7644286
• 摩尔折射率: 129.3055 cm^3
• 极化性: 49.40577 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.2
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6