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

• ChemBase编号: 332482
• 分子式: C24H28FN3O4S
• 平均质量: 473.5602232
• 单一同位素质量: 473.17845561
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(ccs2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C24H28FN3O4S/c1-16-8-13-33-20(16)21(29)27-9-6-18(7-10-27)24(15-17-4-3-5-19(25)14-17)22(30)28(11-12-32-2)23(31)26-24/h3-5,8,13-14,18H,6-7,9-12,15H2,1-2H3,(H,26,31)
• InChIKey: QKQPECRBOKKOAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.694747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1650062
• LogD (pH = 7.4): 3.1647913
• Log P: 3.165009
• 摩尔折射率: 123.4222 cm^3
• 极化性: 46.703182 Å^3
• 极化表面积: 78.95 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: 1.4
• LOG S: -5.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6