2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 527740
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(CC(=O)N(Cc2ncc[nH]2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ncc[nH]1)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-29(18-23-26-12-13-27-23)24(31)16-22-25(32)28-14-15-30(22)17-21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,21-22H,14-18H2,1H3,(H,26,27)(H,28,32)
• InChIKey: IAVMPYGFHRRHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.596609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8824155
• LogD (pH = 7.4): 1.2730386
• Log P: 1.6718038
• 摩尔折射率: 123.7961 cm^3
• 极化性: 47.880436 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.13
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8