N-benzyl-N-(cyclobutylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 348950
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(CC(=O)N(Cc2ccccc2)CC2CCC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccc1)CC1CCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H33N3O2/c31-26(29(19-21-9-6-10-21)18-20-7-2-1-3-8-20)17-25-27(32)28-13-14-30(25)24-15-22-11-4-5-12-23(22)16-24/h1-5,7-8,11-12,21,24-25H,6,9-10,13-19H2,(H,28,32)
• InChIKey: AQGMGPNCYMYWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.375348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9040754
• LogD (pH = 7.4): 3.3547654
• Log P: 3.543132
• 摩尔折射率: 126.4705 cm^3
• 极化性: 49.151665 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -2.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7