5-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 356511
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2c(Cl)cccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C23H30ClN3O3/c1-4-23(21(29)27(15-16(2)3)22(30)25-23)18-11-13-26(14-12-18)20(28)10-9-17-7-5-6-8-19(17)24/h5-8,18H,2,4,9-15H2,1,3H3,(H,25,30)
• InChIKey: JCKANTTXCPXXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[3-(2-chlorophenyl)propanoyl]-4-piperidinyl}-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.528845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5125651
• LogD (pH = 7.4): 3.5125337
• Log P: 3.5125656
• 摩尔折射率: 117.0381 cm^3
• 极化性: 45.447063 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6