5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 396421
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3c(ccc2)cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O2/c1-4-25(23(29)28(16-18(2)3)24(30)26-25)21-12-14-27(15-13-21)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,21H,2,4,12-17H2,1,3H3,(H,26,30)
• InChIKey: OUIFZWNZDGLVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(1-naphthylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.803815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7900713
• LogD (pH = 7.4): 2.2160575
• Log P: 4.116668
• 摩尔折射率: 119.702 cm^3
• 极化性: 47.730896 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5