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

• ChemBase编号: 507995
• 分子式: C27H32ClN3O4
• 平均质量: 498.01368
• 单一同位素质量: 497.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)C(c2ccccc2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C27H32ClN3O4/c1-19(20-8-4-3-5-9-20)24(32)30-14-12-22(13-15-30)27(18-21-10-6-7-11-23(21)28)25(33)31(16-17-35-2)26(34)29-27/h3-11,19,22H,12-18H2,1-2H3,(H,29,34)
• InChIKey: SGILQPGHMKWOPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.864049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7231987
• LogD (pH = 7.4): 3.7230532
• Log P: 3.7232006
• 摩尔折射率: 134.7054 cm^3
• 极化性: 52.29113 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: 3.92
• LOG S: -5.5
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7