2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 861703
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(ccc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCc1cccc(n1)C
• InChI: InChI=1S/C23H28N4O2/c1-16-5-4-8-19(26-16)9-10-24-22(28)15-21-23(29)25-11-12-27(21)20-13-17-6-2-3-7-18(17)14-20/h2-8,20-21H,9-15H2,1H3,(H,24,28)(H,25,29)
• InChIKey: UOLJGKAIIIRJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.03061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5423811
• LogD (pH = 7.4): 1.1197196
• Log P: 1.3264924
• 摩尔折射率: 111.6426 cm^3
• 极化性: 43.374218 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.25
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6