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

• ChemBase编号: 398405
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(NC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-16(2)24-21(26)14-20-22(27)23-12-13-25(20)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: YLHVOOMOTPYNTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2648793
• LogD (pH = 7.4): 2.3373907
• Log P: 2.4021285
• 摩尔折射率: 106.987 cm^3
• 极化性: 42.930016 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: 1.95
• LOG S: -3.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6