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

• ChemBase编号: 393252
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)C)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H37N3O3/c1-4-11-25(23(29)28(24(30)26-25)17-22-6-5-14-31-22)21-9-12-27(13-10-21)16-20-8-7-18(2)19(3)15-20/h7-8,15,21-22H,4-6,9-14,16-17H2,1-3H3,(H,26,30)
• InChIKey: FNIQNXYZZXHFSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.681171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9284689
• LogD (pH = 7.4): 2.5880532
• Log P: 4.0425806
• 摩尔折射率: 122.7452 cm^3
• 极化性: 47.610474 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: 3.64
• LOG S: -5.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5