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

• ChemBase编号: 450978
• 分子式: C27H39N3O4
• 平均质量: 469.61626
• 单一同位素质量: 469.29405674
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C27H39N3O4/c1-4-13-27(25(32)30(26(33)28-27)18-23-6-5-16-34-23)22-11-14-29(15-12-22)24(31)21-9-7-20(8-10-21)17-19(2)3/h7-10,19,22-23H,4-6,11-18H2,1-3H3,(H,28,33)
• InChIKey: GFGYRXVYZQUZHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.465861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0619106
• LogD (pH = 7.4): 4.0618744
• Log P: 4.061911
• 摩尔折射率: 131.7837 cm^3
• 极化性: 50.84887 Å^3
• 极化表面积: 78.95 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: 3.28
• LOG S: -6.63
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5