5-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 337689
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc(cc(c2)OC)OC)CC1)CCCc1ccccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C26H31N3O5/c1-33-21-15-19(16-22(17-21)34-2)23(30)29-13-10-20(11-14-29)26(24(31)27-25(32)28-26)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15-17,20H,6,9-14H2,1-2H3,(H2,27,28,31,32)
• InChIKey: IWTVNWYFUKSRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,5-dimethoxybenzoyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.159531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.993089
• LogD (pH = 7.4): 2.9923522
• Log P: 2.9930985
• 摩尔折射率: 127.4629 cm^3
• 极化性: 48.956314 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -5.67
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6