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

• ChemBase编号: 319486
• 分子式: C23H25ClFN3O4S
• 平均质量: 493.9787032
• 单一同位素质量: 493.1238332
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccs2)Cl)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C23H25ClFN3O4S/c1-32-12-11-28-21(30)23(26-22(28)31,14-15-2-4-17(25)5-3-15)16-6-9-27(10-7-16)20(29)19-18(24)8-13-33-19/h2-5,8,13,16H,6-7,9-12,14H2,1H3,(H,26,31)
• InChIKey: JNCKZGFJAIEQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.018236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2556193
• LogD (pH = 7.4): 3.2545993
• Log P: 3.2556322
• 摩尔折射率: 123.1858 cm^3
• 极化性: 46.917713 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: 1.66
• LOG S: -5.19
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6