N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 435644
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-16-6-8-17(9-7-16)15-26-11-10-24-23(28)21(26)14-22(27)25-20-12-18-4-2-3-5-19(18)13-20/h2-9,20-21H,10-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: OHPBKOPAZAZQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.238203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5663121
• LogD (pH = 7.4): 2.5560732
• Log P: 2.6077316
• 摩尔折射率: 110.072 cm^3
• 极化性: 42.585907 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5