4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 352310
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H25N3O2/c1-19(2)18(23)21-11-9-20(10-12-21)17(22)13-15-8-7-14-5-3-4-6-16(14)15/h3-6,15H,7-13H2,1-2H3
• InChIKey: NWGIRAFLYAPSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-(2,3-dihydro-1H-inden-1-ylacetyl)-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2205071
• LogD (pH = 7.4): 1.2205074
• Log P: 1.2205074
• 摩尔折射率: 90.1612 cm^3
• 极化性: 34.44502 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2