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

• ChemBase编号: 449811
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C(=O)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)14-6-4-13(5-7-14)10-17(23)21-9-8-20-18(24)15(21)11-16(22)19-3/h4-7,12,15H,8-11H2,1-3H3,(H,19,22)(H,20,24)
• InChIKey: CJOLGVHCKZJRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-1-{2-[4-(propan-2-yl)phenyl]acetyl}piperazin-2-yl)acetamide
• IUPAC传统名: 2-{1-[2-(4-isopropylphenyl)acetyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(4-isopropylphenyl)acetyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.013544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56329036
• LogD (pH = 7.4): 0.5632903
• Log P: 0.56329036
• 摩尔折射率: 91.2547 cm^3
• 极化性: 35.25786 Å^3
• 极化表面积: 78.51 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: 0.19
• LOG S: -3.09
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5