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

• ChemBase编号: 388093
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OC)ccc2)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H34FN3O3/c1-35-25-8-4-5-21(17-25)19-31-15-13-22(14-16-31)28(18-20-9-11-23(29)12-10-20)26(33)32(27(34)30-28)24-6-2-3-7-24/h4-5,8-12,17,22,24H,2-3,6-7,13-16,18-19H2,1H3,(H,30,34)
• InChIKey: JATDHFXNTMUPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.859706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7949651
• LogD (pH = 7.4): 3.5541267
• Log P: 4.6261168
• 摩尔折射率: 132.9949 cm^3
• 极化性: 51.47601 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6