methyl 5-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pentanoate

• ChemBase编号: 509432
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCC(=O)OC)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-25-20(24)8-4-7-19(23)22-13-11-21(12-14-22)18-10-9-16-5-2-3-6-17(16)15-18/h2-3,5-6,18H,4,7-15H2,1H3
• InChIKey: OCRPTVOYIQOONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pentanoate
• IUPAC传统名: methyl 5-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pentanoate
• 别名: methyl 5-oxo-5-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]pentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.050523788
• LogD (pH = 7.4): 1.6826874
• Log P: 2.2368674
• 摩尔折射率: 97.5212 cm^3
• 极化性: 37.997135 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6