N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 857006
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-21-19(24)13-18-20(25)22-11-12-23(18)14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: WTWAXWPIGJURDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.27844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3242635
• LogD (pH = 7.4): 1.5343837
• Log P: 1.6287456
• 摩尔折射率: 97.8196 cm^3
• 极化性: 39.23865 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: 1.07
• LOG S: -2.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5