5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 527440
• 分子式: C24H32ClN3O5
• 平均质量: 477.98098
• 单一同位素质量: 477.20304882
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C24H32ClN3O5/c1-16(2)14-20(29)21(30)27-10-8-18(9-11-27)24(15-17-6-4-5-7-19(17)25)22(31)28(12-13-33-3)23(32)26-24/h4-7,16,18H,8-15H2,1-3H3,(H,26,32)
• InChIKey: TZIBMRVVNHGLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.677334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.067215
• LogD (pH = 7.4): 3.066991
• Log P: 3.0672178
• 摩尔折射率: 124.5315 cm^3
• 极化性: 48.356777 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.76
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7