4-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 691149
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(N1CCN(Cc2cc3n(ccc3cc2)CC)CC1)N(C)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-4-21-8-7-16-6-5-15(13-17(16)21)14-20-9-11-22(12-10-20)18(23)19(2)3/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: GNIWFJIPXYWDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[(1-ethylindol-6-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3435155
• LogD (pH = 7.4): 1.6560754
• Log P: 1.7817091
• 摩尔折射率: 94.1239 cm^3
• 极化性: 37.024357 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.6
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3