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

• ChemBase编号: 373537
• 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)Cc2cscc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)Cc1cscc1)c1cccnc1
• InChI: InChI=1S/C26H25FN4O3S/c27-22-5-3-18(4-6-22)16-31-24(33)26(29-25(31)34,21-2-1-10-28-15-21)20-7-11-30(12-8-20)23(32)14-19-9-13-35-17-19/h1-6,9-10,13,15,17,20H,7-8,11-12,14,16H2,(H,29,34)
• InChIKey: LGDAQMBYBAZYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.172474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7071571
• LogD (pH = 7.4): 2.7629204
• Log P: 2.7644286
• 摩尔折射率: 129.3055 cm^3
• 极化性: 49.405624 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: -6.25
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6