N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-N-methylacetamide

• ChemBase编号: 652064
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: C1(=CCCN(C1)CCOCC)C(N(C(=O)C)C)C
• Canonical SMILES: CCOCCN1CCC=C(C1)C(N(C(=O)C)C)C
• InChI: InChI=1S/C14H26N2O2/c1-5-18-10-9-16-8-6-7-14(11-16)12(2)15(4)13(3)17/h7,12H,5-6,8-11H2,1-4H3
• InChIKey: HZEWZJSMXZJECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-N-methylacetamide
• IUPAC传统名: N-{1-[1-(2-ethoxyethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-N-methylacetamide
• 别名: N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.406188
• LogD (pH = 7.4): -0.65291446
• Log P: 0.45915985
• 摩尔折射率: 75.3583 cm^3
• 极化性: 28.970762 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6