5-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 319252
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H28ClN3O3/c1-26(20-10-12-29(13-11-20)23(31)14-17-6-8-21(27)9-7-17)24(32)30(25(33)28-26)22-15-18-4-2-3-5-19(18)16-22/h2-9,20,22H,10-16H2,1H3,(H,28,33)
• InChIKey: DOXJJFWKIVWFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(4-chlorophenyl)acetyl]-4-piperidinyl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.505227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6836529
• LogD (pH = 7.4): 3.6836197
• Log P: 3.6836534
• 摩尔折射率: 126.8158 cm^3
• 极化性: 49.01552 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -7.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4