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

• ChemBase编号: 342128
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CCOc2ccccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c30-23(15-19-33-22-11-5-2-6-12-22)29-17-13-21(14-18-29)26(24(31)27-25(32)28-26)16-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-12,21H,7,10,13-19H2,(H2,27,28,31,32)
• InChIKey: GYMSKFOTUPNLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.182469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.208174
• LogD (pH = 7.4): 3.207475
• Log P: 3.2081828
• 摩尔折射率: 124.5275 cm^3
• 极化性: 48.480152 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.28
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9