4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 558429
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCN(Cc2c(OCCCn3cncc3)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1OCCCn1cncc1)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-22(2)20(26)25-13-11-23(12-14-25)16-18-6-3-4-7-19(18)27-15-5-9-24-10-8-21-17-24/h3-4,6-8,10,17H,5,9,11-16H2,1-2H3
• InChIKey: ILIIIJVNYJDYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{2-[3-(1H-imidazol-1-yl)propoxy]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): -0.5411529
• LogD (pH = 7.4): 0.8046916
• Log P: 0.9116785
• 摩尔折射率: 106.6612 cm^3
• 极化性: 40.730145 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.14
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7