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

• ChemBase编号: 385419
• 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)c2cc(cc(c2)C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C27H32ClN3O4/c1-18-14-19(2)16-21(15-18)24(32)30-10-8-22(9-11-30)27(17-20-6-4-5-7-23(20)28)25(33)31(12-13-35-3)26(34)29-27/h4-7,14-16,22H,8-13,17H2,1-3H3,(H,29,34)
• InChIKey: HZYVHQDWLKWJJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.662531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2268887
• LogD (pH = 7.4): 4.2266574
• Log P: 4.2268915
• 摩尔折射率: 136.1619 cm^3
• 极化性: 51.928726 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.21
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6