3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 500885
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc(cc2)C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C27H33N3O4/c1-4-27(22-9-11-29(12-10-22)16-21-7-5-18(2)13-19(21)3)25(31)30(26(32)28-27)15-20-6-8-23-24(14-20)34-17-33-23/h5-8,13-14,22H,4,9-12,15-17H2,1-3H3,(H,28,32)
• InChIKey: OYCHLSGTSRSDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(2,4-dimethylbenzyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• LogD (pH = 7.4): 2.929884
• Log P: 4.5271297
• 摩尔折射率: 130.269 cm^3
• 极化性: 50.495907 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.396158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.331599

Provided by Chembridge

• Log P: 4.62
• LOG S: -4.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1