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

• ChemBase编号: 382618
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(N(C)C)cccc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C25H36N4O4/c1-4-13-25(23(31)29(24(32)26-25)17-19-8-7-16-33-19)18-11-14-28(15-12-18)22(30)20-9-5-6-10-21(20)27(2)3/h5-6,9-10,18-19H,4,7-8,11-17H2,1-3H3,(H,26,32)
• InChIKey: HSRBKHGCKDLVEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3560915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4800413
• LogD (pH = 7.4): 2.4803257
• Log P: 2.4803774
• 摩尔折射率: 127.4205 cm^3
• 极化性: 48.40134 Å^3
• 极化表面积: 82.19 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: 1.8
• LOG S: -5.66
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4