5-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 444574
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC(CC1)C1(CCC(C)C)NC(=O)NC1=O
• InChI: InChI=1S/C25H33N3O3/c1-17(2)10-13-25(23(29)26-24(30)27-25)19-11-14-28(15-12-19)16-18-8-9-22(31-3)21-7-5-4-6-20(18)21/h4-9,17,19H,10-16H2,1-3H3,(H2,26,27,29,30)
• InChIKey: XJEKIROWVPSUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(4-methoxy-1-naphthyl)methyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.218949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7128155
• LogD (pH = 7.4): 2.2827532
• Log P: 3.6765738
• 摩尔折射率: 121.5744 cm^3
• 极化性: 48.624393 Å^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 4.27
• LOG S: -4.47