1-(4-benzoylpiperazin-1-yl)-2-methyl-3-[methyl(propan-2-yl)amino]propan-1-one

• ChemBase编号: 859605
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C(CN(C(C)C)C)C)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: CC(C(=O)N1CCN(CC1)C(=O)c1ccccc1)CN(C(C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-15(2)20(4)14-16(3)18(23)21-10-12-22(13-11-21)19(24)17-8-6-5-7-9-17/h5-9,15-16H,10-14H2,1-4H3
• InChIKey: DTQMAQCIDMQLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzoylpiperazin-1-yl)-2-methyl-3-[methyl(propan-2-yl)amino]propan-1-one
• IUPAC传统名: 1-(4-benzoylpiperazin-1-yl)-3-[isopropyl(methyl)amino]-2-methylpropan-1-one
• 别名: 3-(4-benzoylpiperazin-1-yl)-N-isopropyl-N,2-dimethyl-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6671699
• LogD (pH = 7.4): -0.73511773
• Log P: 1.7901326
• 摩尔折射率: 97.1214 cm^3
• 极化性: 37.263718 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5