N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide

• ChemBase编号: 714761
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(CNC(=O)CCc2c(O)cccc2)CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)CCc1ccccc1O
• InChI: InChI=1S/C17H26N2O2/c1-2-19-11-5-6-14(13-19)12-18-17(21)10-9-15-7-3-4-8-16(15)20/h3-4,7-8,14,20H,2,5-6,9-13H2,1H3,(H,18,21)
• InChIKey: YMEQUESHUUYWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.594656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2324224
• LogD (pH = 7.4): 0.25579998
• Log P: 1.4946713
• 摩尔折射率: 85.5853 cm^3
• 极化性: 33.195206 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: 1.7
• LOG S: -2.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6