N-(2,2-diphenylethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 728421
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-24-13-12-22-21(26)19(24)14-20(25)23-15-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: BYYAWISSDINOHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.113029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6792256
• LogD (pH = 7.4): 1.7110169
• Log P: 1.7689582
• 摩尔折射率: 102.005 cm^3
• 极化性: 39.711872 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: 2.77
• LOG S: -2.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6