N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 540649
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C23H31N3O2/c27-22(24-11-10-17-6-2-1-3-7-17)16-21-23(28)25-12-13-26(21)20-14-18-8-4-5-9-19(18)15-20/h4-6,8-9,20-21H,1-3,7,10-16H2,(H,24,27)(H,25,28)
• InChIKey: BQHTWXOMDLDSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2485075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7652047
• LogD (pH = 7.4): 2.2413852
• Log P: 2.4451556
• 摩尔折射率: 111.6912 cm^3
• 极化性: 42.994747 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.34
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6