2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 123845
• 分子式: C13H19N3O
• 平均质量: 233.30946
• 单一同位素质量: 233.15281224
• SMILES: N1(C(=O)CNC)CCN(CC1)c1ccccc1
• Canonical SMILES: CNCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H19N3O/c1-14-11-13(17)16-9-7-15(8-10-16)12-5-3-2-4-6-12/h2-6,14H,7-11H2,1H3
• InChIKey: RTWBLQBLQPNXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethanone
• 别名: 2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethanone

登记号

• PubChem SID: 162218198
• PubChem CID: 24710570

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.315765
• LogD (pH = 7.4): -0.7606733
• Log P: 0.66375417
• 摩尔折射率: 68.9422 cm^3
• 极化性: 26.365038 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true