5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 571348
• 分子式: C27H33ClN4O3
• 平均质量: 497.02892
• 单一同位素质量: 496.22411862
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C27H33ClN4O3/c1-30(2)18-19-32-25(34)27(29-26(32)35,15-12-20-6-4-3-5-7-20)22-13-16-31(17-14-22)24(33)21-8-10-23(28)11-9-21/h3-11,22H,12-19H2,1-2H3,(H,29,35)
• InChIKey: QIPVZXHQPSNUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.495918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81643087
• LogD (pH = 7.4): 2.5635955
• Log P: 3.7102377
• 摩尔折射率: 137.6561 cm^3
• 极化性: 52.901367 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.11
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7