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

• ChemBase编号: 569255
• 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(C(=O)CCn2nc(cc2)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C25H33N5O4/c1-18-8-15-29(27-18)16-12-22(31)28-13-10-20(11-14-28)25(2)23(32)30(24(33)26-25)17-9-19-4-6-21(34-3)7-5-19/h4-8,15,20H,9-14,16-17H2,1-3H3,(H,26,33)
• InChIKey: VJFABSHFXBOEKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.316761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4576842
• LogD (pH = 7.4): 1.4586943
• Log P: 1.4587598
• 摩尔折射率: 138.4657 cm^3
• 极化性: 48.99367 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.86
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7