5-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 371668
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(c(cc2)OC)OC)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H35N3O6/c1-4-11-25(23(30)28(24(31)26-25)16-19-6-5-14-34-19)18-9-12-27(13-10-18)22(29)17-7-8-20(32-2)21(15-17)33-3/h7-8,15,18-19H,4-6,9-14,16H2,1-3H3,(H,26,31)
• InChIKey: ONAMPDNOCJMBKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.160359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.05699
• LogD (pH = 7.4): 2.0569165
• Log P: 2.0569909
• 摩尔折射率: 125.9183 cm^3
• 极化性: 48.65677 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.07
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 4