2-(piperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 272560
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C(=O)CN2CCNCC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CN1CCNCC1
• InChI: InChI=1S/C15H21N3O/c19-15(12-17-10-7-16-8-11-17)18-9-3-5-13-4-1-2-6-14(13)18/h1-2,4,6,16H,3,5,7-12H2
• InChIKey: CYNQCTLKESINQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(piperazin-1-yl)ethanone
• 别名: 2-(piperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

登记号

• MDL号: MFCD10011127
• PubChem SID: 164328470
• PubChem CID: 28505932

理论计算性质

• Acid pKa: 17.544254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1063309
• LogD (pH = 7.4): -0.6052294
• Log P: 0.91504955
• 摩尔折射率: 76.1319 cm^3
• 极化性: 29.694788 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 64 - 66°C
• 疏水性(logP): 1.756

产品相关信息

• 纯度: 95%