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

• ChemBase编号: 324158
• 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)(Cc1cc(F)ccc1)C1CCN(Cc2ccc(cc2)OC)CC1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CC(C)C
• InChI: InChI=1S/C27H34FN3O3/c1-19(2)17-31-25(32)27(29-26(31)33,16-21-5-4-6-23(28)15-21)22-11-13-30(14-12-22)18-20-7-9-24(34-3)10-8-20/h4-10,15,19,22H,11-14,16-18H2,1-3H3,(H,29,33)
• InChIKey: NQPLKHUGXAHMAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.997219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6980814
• LogD (pH = 7.4): 3.4593897
• Log P: 4.515718
• 摩尔折射率: 130.3259 cm^3
• 极化性: 50.36147 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: 4.76
• LOG S: -5.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6