5-[(2-chlorophenyl)methyl]-5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 390308
• 分子式: C26H34ClN3O4
• 平均质量: 488.01886
• 单一同位素质量: 487.22378426
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)CC2=CCCCC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H34ClN3O4/c1-34-16-15-30-24(32)26(28-25(30)33,18-20-9-5-6-10-22(20)27)21-11-13-29(14-12-21)23(31)17-19-7-3-2-4-8-19/h5-7,9-10,21H,2-4,8,11-18H2,1H3,(H,28,33)
• InChIKey: WDEFAFVGBDIMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.812017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.242396
• LogD (pH = 7.4): 3.2422326
• Log P: 3.2423987
• 摩尔折射率: 132.0363 cm^3
• 极化性: 50.949448 Å^3
• 极化表面积: 78.95 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: 2.24
• LOG S: -5.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7