5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-ethyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 430560
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O5/c1-2-24(22(30)28(23(31)26-24)14-18-5-3-4-10-25-18)17-8-11-27(12-9-17)21(29)16-6-7-19-20(13-16)33-15-32-19/h3-7,10,13,17H,2,8-9,11-12,14-15H2,1H3,(H,26,31)
• InChIKey: LPVPZUUBGFZBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-ethyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-ethyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-ethyl-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.900037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7035955
• LogD (pH = 7.4): 1.7203264
• Log P: 1.7206819
• 摩尔折射率: 117.8366 cm^3
• 极化性: 45.60009 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.62
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 4