5-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 366250
• 分子式: C27H41N3O3
• 平均质量: 455.63274
• 单一同位素质量: 455.31479219
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(CC(C)C)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C27H41N3O3/c1-4-13-27(25(31)30(26(32)28-27)19-24-6-5-16-33-24)23-11-14-29(15-12-23)18-22-9-7-21(8-10-22)17-20(2)3/h7-10,20,23-24H,4-6,11-19H2,1-3H3,(H,28,32)
• InChIKey: UWIPXBMPSCMHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(4-isobutylbenzyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.740924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6650839
• LogD (pH = 7.4): 3.363911
• Log P: 4.7053156
• 摩尔折射率: 131.4546 cm^3
• 极化性: 51.369614 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6