5-[(4-fluorophenyl)methyl]-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 414668
• 分子式: C24H28FN5O5
• 平均质量: 485.5080232
• 单一同位素质量: 485.20744724
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nonc2C)CC1)Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C24H28FN5O5/c1-15-20(28-35-27-15)21(31)29-10-8-17(9-11-29)24(13-16-4-6-18(25)7-5-16)22(32)30(23(33)26-24)14-19-3-2-12-34-19/h4-7,17,19H,2-3,8-14H2,1H3,(H,26,33)
• InChIKey: AJGFHNWRKPLDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.40285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3103311
• LogD (pH = 7.4): 1.3099102
• Log P: 1.3103365
• 摩尔折射率: 123.2924 cm^3
• 极化性: 46.221455 Å^3
• 极化表面积: 117.87 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.42
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 6