2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-N-ethylacetamide

• ChemBase编号: 400464
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C18H25N5O/c1-2-20-17(24)13-22-7-9-23(10-8-22)18-15(12-19)11-14-5-3-4-6-16(14)21-18/h11H,2-10,13H2,1H3,(H,20,24)
• InChIKey: HFKTXEKSAXJEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-N-ethylacetamide
• IUPAC传统名: 2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-N-ethylacetamide
• 别名: 2-[4-(3-cyano-5,6,7,8-tetrahydro-2-quinolinyl)-1-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.229103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2350546
• LogD (pH = 7.4): 1.7271818
• Log P: 1.7389854
• 摩尔折射率: 95.0254 cm^3
• 极化性: 35.626057 Å^3
• 极化表面积: 72.26 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: 2.68
• LOG S: -4.14
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4