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

• ChemBase编号: 123860
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C(=O)CN2CCNCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CN1CCNCC1
• InChI: InChI=1S/C15H21N3O/c19-15(12-17-9-6-16-7-10-17)18-8-5-13-3-1-2-4-14(13)11-18/h1-4,16H,5-12H2
• InChIKey: ICDIJXYPPKYBSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218213
• PubChem CID: 28505809

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.49058
• LogD (pH = 7.4): -0.988511
• Log P: 0.53699553
• 摩尔折射率: 76.3659 cm^3
• 极化性: 29.704348 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