5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(thian-4-yl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 405489
• 分子式: C23H32FN3O3S
• 平均质量: 449.5818832
• 单一同位素质量: 449.21484112
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C1CCSCC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C23H32FN3O3S/c1-30-13-12-27-21(28)23(25-22(27)29,16-17-2-4-19(24)5-3-17)18-6-10-26(11-7-18)20-8-14-31-15-9-20/h2-5,18,20H,6-16H2,1H3,(H,25,29)
• InChIKey: BVNMOHZSYWATNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(thian-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(thian-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-(2-methoxyethyl)-5-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.028181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8900186
• LogD (pH = 7.4): 0.34483954
• Log P: 2.3234541
• 摩尔折射率: 121.0025 cm^3
• 极化性: 46.83366 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6