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

• ChemBase编号: 707102
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C1(=CCCN(C1)CCc1c2c(ccc1)cccc2)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCc1cccc2c1cccc2
• InChI: InChI=1S/C20H24N2O/c1-16(23)21-14-17-6-5-12-22(15-17)13-11-19-9-4-8-18-7-2-3-10-20(18)19/h2-4,6-10H,5,11-15H2,1H3,(H,21,23)
• InChIKey: POZQDQBGSQPDRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.51
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.42

JChem

• 摩尔折射率: 96.0685 cm^3
• 极化性: 38.023434 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
• Acid pKa: 16.014042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5849771
• LogD (pH = 7.4): 1.0850865
• Log P: 2.5116875