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

• ChemBase编号: 771971
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(CC(=CCC1)CCNC(=O)C)CCc1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)CCc1cccc2c1cccc2
• InChI: InChI=1S/C21H26N2O/c1-17(24)22-13-11-18-6-5-14-23(16-18)15-12-20-9-4-8-19-7-2-3-10-21(19)20/h2-4,6-10H,5,11-16H2,1H3,(H,22,24)
• InChIKey: IMJQGLRBHIAAKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.24164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.47895265
• LogD (pH = 7.4): 1.0246066
• Log P: 2.8003485
• 摩尔折射率: 100.8235 cm^3
• 极化性: 39.87045 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.07
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6