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

• ChemBase编号: 351961
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C(=O)C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O)C
• InChI: InChI=1S/C22H29N3O4/c1-15(2)14-18(26)19(27)25-12-9-17(10-13-25)22(20(28)23-21(29)24-22)11-8-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H2,23,24,28,29)
• InChIKey: IIZQLIMSHTWBOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7310321
• LogD (pH = 7.4): 2.7303228
• Log P: 2.7310412
• 摩尔折射率: 108.3875 cm^3
• 极化性: 42.06018 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.8
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6