4-(furan-3-ylmethyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 832467
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C20H23N3O3/c24-19(23-8-5-16-3-1-2-4-17(16)13-23)11-18-20(25)21-7-9-22(18)12-15-6-10-26-14-15/h1-4,6,10,14,18H,5,7-9,11-13H2,(H,21,25)
• InChIKey: ZQQMFGIBLZFITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(3-furylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.749574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5498961
• LogD (pH = 7.4): 1.0956396
• Log P: 1.1098034
• 摩尔折射率: 98.0157 cm^3
• 极化性: 37.68725 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -0.9
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4