2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 863769
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(c[nH]1)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C25H29N5O2/c1-18-15-27-23(29-18)16-28-24(31)14-22-25(32)26-12-13-30(22)17-21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,15,21-22H,12-14,16-17H2,1H3,(H,26,32)(H,27,29)(H,28,31)
• InChIKey: RLSGCHQBMCMQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.415315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.92342263
• LogD (pH = 7.4): 1.219002
• Log P: 1.5794979
• 摩尔折射率: 123.4909 cm^3
• 极化性: 47.803978 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 2.72
• LOG S: -2.8
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8