5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 317256
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C24H27N3O4/c1-31-20-9-7-18(8-10-20)21(28)27-15-12-19(13-16-27)24(22(29)25-23(30)26-24)14-11-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H2,25,26,29,30)
• InChIKey: IFYPEALSHIYEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.99
• LOG S: -5.16
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.7061918
• LogD (pH = 7.4): 2.7054794
• Log P: 2.706201
• 摩尔折射率: 116.3987 cm^3
• 极化性: 44.66005 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.174101
• 质子受体: 4
• 质子供体: 2