4-[(4,8-dimethoxynaphthalen-1-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 491657
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CCN(Cc2c3c(c(cc2)OC)cccc3OC)CC1)N(C)C
• Canonical SMILES: COc1cccc2c1c(ccc2OC)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H27N3O3/c1-21(2)20(24)23-12-10-22(11-13-23)14-15-8-9-17(25-3)16-6-5-7-18(26-4)19(15)16/h5-9H,10-14H2,1-4H3
• InChIKey: ONYWZFLJPHFZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,8-dimethoxynaphthalen-1-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[(4,8-dimethoxynaphthalen-1-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(4,8-dimethoxy-1-naphthyl)methyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35267088
• LogD (pH = 7.4): 1.6546677
• Log P: 1.7765974
• 摩尔折射率: 102.7687 cm^3
• 极化性: 40.746006 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4