2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 415228
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C26H29N5O2/c1-19-15-29-22(16-28-19)17-30-25(32)14-24-26(33)27-12-13-31(24)18-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,15-16,23-24H,12-14,17-18H2,1H3,(H,27,33)(H,30,32)
• InChIKey: LDWSMZHBDNFBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.705824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64137924
• LogD (pH = 7.4): 0.96074826
• Log P: 1.2709285
• 摩尔折射率: 126.3731 cm^3
• 极化性: 49.19623 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.61
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8