3-[(4-fluorophenyl)methyl]-5-{1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 764777
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C(CCc1ccc(cc1)OC)C)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H34FN3O3/c1-19(4-5-20-8-12-24(34-3)13-9-20)30-16-14-22(15-17-30)27(2)25(32)31(26(33)29-27)18-21-6-10-23(28)11-7-21/h6-13,19,22H,4-5,14-18H2,1-3H3,(H,29,33)
• InChIKey: AKSJYJSEAUHZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-{1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-{1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-{1-[3-(4-methoxyphenyl)-1-methylpropyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.11134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1060721
• LogD (pH = 7.4): 2.3966293
• Log P: 4.3306446
• 摩尔折射率: 130.3501 cm^3
• 极化性: 50.286457 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7