N-(diphenylmethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 375519
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(C(=O)NCCN1C)CC(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-23-13-12-21-20(25)17(23)14-18(24)22-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: BSIANMSPLQOBSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74989736
• LogD (pH = 7.4): 1.7171826
• Log P: 1.7657604
• 摩尔折射率: 96.9662 cm^3
• 极化性: 37.86436 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5