3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 330284
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cn(nc2)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H31N5O3/c1-23(19-9-11-27(12-10-19)16-18-14-24-26(2)15-18)21(29)28(22(30)25-23)13-8-17-4-6-20(31-3)7-5-17/h4-7,14-15,19H,8-13,16H2,1-3H3,(H,25,30)
• InChIKey: FEYXACCULZEAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.269484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.605747
• LogD (pH = 7.4): 1.1634271
• Log P: 1.9133809
• 摩尔折射率: 130.0173 cm^3
• 极化性: 45.60167 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.67
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6