N-[4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 398786
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N4O3/c1-18(32)28-23-9-7-19(8-10-23)17-30-13-11-22(12-14-30)27(2)25(33)31(26(34)29-27)24-15-20-5-3-4-6-21(20)16-24/h3-10,22,24H,11-17H2,1-2H3,(H,28,32)(H,29,34)
• InChIKey: MTZYEWAZPSZTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.660044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.052471705
• LogD (pH = 7.4): 1.7910798
• Log P: 2.980558
• 摩尔折射率: 132.4935 cm^3
• 极化性: 50.49318 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -6.09
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5