5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 361431
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C21H28ClN3O3/c1-14(2)6-9-21(19(27)23-20(28)24-21)16-7-10-25(11-8-16)18(26)13-15-4-3-5-17(22)12-15/h3-5,12,14,16H,6-11,13H2,1-2H3,(H2,23,24,27,28)
• InChIKey: QUUDAFYARCDFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-chlorophenyl)acetyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.182246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0458572
• LogD (pH = 7.4): 3.045158
• Log P: 3.0458663
• 摩尔折射率: 107.8463 cm^3
• 极化性: 42.017773 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.44
• LOG S: -5.13
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5