1-(4-methyl-3-phenylpiperazin-1-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 731956
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CN2CCCC2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O/c1-18-11-12-20(17(21)14-19-9-5-6-10-19)13-16(18)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3
• InChIKey: NRXKZCOEMJLECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-3-phenylpiperazin-1-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 1-methyl-2-phenyl-4-(pyrrolidin-1-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3761897
• LogD (pH = 7.4): 0.5753482
• Log P: 1.3457196
• 摩尔折射率: 85.5622 cm^3
• 极化性: 33.39514 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3