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

• ChemBase编号: 524536
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccccc1)c1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H29N3O2/c32-26(30-27(20-9-3-1-4-10-20)21-11-5-2-6-12-21)19-25-28(33)29-15-16-31(25)24-17-22-13-7-8-14-23(22)18-24/h1-14,24-25,27H,15-19H2,(H,29,33)(H,30,32)
• InChIKey: XXPDHTIJTMCIEY-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-(diphenylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(diphenylmethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(diphenylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.422041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2560039
• LogD (pH = 7.4): 3.6961303
• Log P: 3.8785503
• 摩尔折射率: 129.3136 cm^3
• 极化性: 50.2733 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: 4.33
• LOG S: -5.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6