3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 426840
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCC(C)C)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)CCC(C)C
• InChI: InChI=1S/C23H33N3O4/c1-4-23(18-8-11-25(12-9-18)10-7-16(2)3)21(27)26(22(28)24-23)14-17-5-6-19-20(13-17)30-15-29-19/h5-6,13,16,18H,4,7-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: TZXNUHUAPKHQSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.462488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011834884
• LogD (pH = 7.4): 1.2292991
• Log P: 3.2392094
• 摩尔折射率: 113.9962 cm^3
• 极化性: 44.7515 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.83
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5