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

• ChemBase编号: 344894
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2sc(cc2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H27N3O5S/c1-3-24(17-8-10-26(11-9-17)21(28)20-7-4-15(2)33-20)22(29)27(23(30)25-24)13-16-5-6-18-19(12-16)32-14-31-18/h4-7,12,17H,3,8-11,13-14H2,1-2H3,(H,25,30)
• InChIKey: YDEWHMOQXAHFMV-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-(5-methylthiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.928968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.415623
• LogD (pH = 7.4): 3.4154975
• Log P: 3.4156246
• 摩尔折射率: 122.4619 cm^3
• 极化性: 46.953342 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.48
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4