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

• ChemBase编号: 817720
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(CC(=O)N(Cc2n(ccn2)C)CC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C22H29N5O2/c1-3-26(15-20-23-8-10-25(20)2)21(28)14-19-22(29)24-9-11-27(19)18-12-16-6-4-5-7-17(16)13-18/h4-8,10,18-19H,3,9,11-15H2,1-2H3,(H,24,29)
• InChIKey: LVFDGVKKDZRPFN-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-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.2149554
• LogD (pH = 7.4): 0.65350354
• Log P: 0.8531666
• 摩尔折射率: 111.8546 cm^3
• 极化性: 42.928223 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.208051
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.31
• LOG S: -3.66
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1