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

• ChemBase编号: 622120
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(Cc2c3c(ccc2)cccc3)CC(=CCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H24N2O/c1-16(23)21-12-11-17-6-5-13-22(14-17)15-19-9-4-8-18-7-2-3-10-20(18)19/h2-4,6-10H,5,11-15H2,1H3,(H,21,23)
• InChIKey: JXSLWQLDHOHKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.122879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8049584
• LogD (pH = 7.4): 0.63939804
• Log P: 2.5116875
• 摩尔折射率: 96.0685 cm^3
• 极化性: 38.103058 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5