N,N-dimethyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 544967
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-21(2)18(23)12-17-19(24)20-10-11-22(17)13-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,17H,10-13H2,1-2H3,(H,20,24)
• InChIKey: VLXJDDLKPJIMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N,N-dimethyl-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.4491415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51580566
• LogD (pH = 7.4): 0.9787904
• Log P: 1.1946731
• 摩尔折射率: 94.0303 cm^3
• 极化性: 37.631096 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4