4-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 491707
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C(=O)(N1CCN(Cc2c(OCCN(C)C)cccc2)CC1)N(C)C
• Canonical SMILES: CN(CCOc1ccccc1CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-19(2)13-14-24-17-8-6-5-7-16(17)15-21-9-11-22(12-10-21)18(23)20(3)4/h5-8H,9-15H2,1-4H3
• InChIKey: FWHFZAZUHOSNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{2-[2-(dimethylamino)ethoxy]benzyl}-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): -2.9901798
• LogD (pH = 7.4): -0.44144586
• Log P: 0.96343637
• 摩尔折射率: 97.8744 cm^3
• 极化性: 37.767643 Å^3
• 极化表面积: 39.26 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.83
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6