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

• ChemBase编号: 336477
• 分子式: C24H34FN3O4
• 平均质量: 447.5428632
• 单一同位素质量: 447.2533348
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)CC(CC)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)CC(CC)C
• InChI: InChI=1S/C24H34FN3O4/c1-4-17(2)14-21(29)27-10-8-19(9-11-27)24(16-18-6-5-7-20(25)15-18)22(30)28(12-13-32-3)23(31)26-24/h5-7,15,17,19H,4,8-14,16H2,1-3H3,(H,26,31)
• InChIKey: QYEIOXKECANWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.761222
• LogD (pH = 7.4): 2.76109
• Log P: 2.761224
• 摩尔折射率: 119.1981 cm^3
• 极化性: 46.050415 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.96
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7