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

• ChemBase编号: 559317
• 分子式: C24H34ClN3O4
• 平均质量: 463.99746
• 单一同位素质量: 463.22378426
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)CC(C)(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H34ClN3O4/c1-23(2,3)16-20(29)27-11-9-18(10-12-27)24(15-17-7-5-6-8-19(17)25)21(30)28(13-14-32-4)22(31)26-24/h5-8,18H,9-16H2,1-4H3,(H,26,31)
• InChIKey: ZZZBBMSVHRMQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.998734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0780435
• LogD (pH = 7.4): 3.0779371
• Log P: 3.0780454
• 摩尔折射率: 123.6606 cm^3
• 极化性: 48.244507 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: 1.73
• LOG S: -5.09
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7