5-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 335671
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H35N3O4/c1-5-25(23(29)28(14-17(2)3)24(30)26-25)20-8-10-27(11-9-20)15-18(4)12-19-6-7-21-22(13-19)32-16-31-21/h6-7,13,18,20H,2,5,8-12,14-16H2,1,3-4H3,(H,26,30)
• InChIKey: XWPXNZFBSFEKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-piperidinyl}-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.81008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48297688
• LogD (pH = 7.4): 1.8226354
• Log P: 3.8486273
• 摩尔折射率: 122.8463 cm^3
• 极化性: 48.112633 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7