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

• ChemBase编号: 328545
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C28H32FN3O3/c1-18-4-3-5-24(19(18)2)25(33)31-14-12-22(13-15-31)28(16-20-8-10-23(29)11-9-20)26(34)32(27(35)30-28)17-21-6-7-21/h3-5,8-11,21-22H,6-7,12-17H2,1-2H3,(H,30,35)
• InChIKey: FGBWDAIMZIVAGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.816186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5930996
• LogD (pH = 7.4): 4.592937
• Log P: 4.593102
• 摩尔折射率: 132.472 cm^3
• 极化性: 50.13034 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.66
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6