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

• ChemBase编号: 415183
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-21(2)18(23)12-17-19(24)20-9-10-22(17)13-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: TUYCUOZWERWKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14916404
• LogD (pH = 7.4): 1.0918766
• Log P: 1.1946731
• 摩尔折射率: 94.0303 cm^3
• 极化性: 37.630337 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