3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 475056
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n(nc2)C)C)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H33N5O4/c1-4-25(19-9-11-29(12-10-19)14-18-13-26-28(3)17(18)2)23(31)30(24(32)27-25)15-20-16-33-21-7-5-6-8-22(21)34-20/h5-8,13,19-20H,4,9-12,14-16H2,1-3H3,(H,27,32)
• InChIKey: HEYAFFMDNPEOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.197285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5317362
• LogD (pH = 7.4): 1.2414778
• Log P: 2.154622
• 摩尔折射率: 138.5768 cm^3
• 极化性: 49.17533 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.76
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5