2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(naphthalen-2-yl)ethyl]acetamide

• ChemBase编号: 352752
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(CCC(CC(=O)NCC(c2cc3c(cc2)cccc3)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C21H28N2O2/c1-2-23-11-9-16(10-12-23)13-21(25)22-15-20(24)19-8-7-17-5-3-4-6-18(17)14-19/h3-8,14,16,20,24H,2,9-13,15H2,1H3,(H,22,25)
• InChIKey: YQOAQARHGVNJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(naphthalen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(naphthalen-2-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-hydroxy-2-(2-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.052916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9153696
• LogD (pH = 7.4): 0.65488553
• Log P: 2.309038
• 摩尔折射率: 101.4379 cm^3
• 极化性: 40.750286 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6