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

• ChemBase编号: 331757
• 分子式: C25H37N3O5
• 平均质量: 459.57838
• 单一同位素质量: 459.2733213
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)OC)OC)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H37N3O5/c1-4-11-25(23(29)28(24(30)26-25)17-20-6-5-14-33-20)19-9-12-27(13-10-19)16-18-7-8-21(31-2)22(15-18)32-3/h7-8,15,19-20H,4-6,9-14,16-17H2,1-3H3,(H,26,30)
• InChIKey: DIIYROCBKQJSAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.405822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.115686856
• LogD (pH = 7.4): 1.8887593
• Log P: 2.7003953
• 摩尔折射率: 125.5892 cm^3
• 极化性: 49.139816 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.03
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5