3-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 623006
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(Cc2ccc(cc2)O)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H28N2O3/c1-23-13-10-19-18(22)7-4-15-8-11-20(12-9-15)14-16-2-5-17(21)6-3-16/h2-3,5-6,15,21H,4,7-14H2,1H3,(H,19,22)
• InChIKey: VULVXSZGIWOMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(4-hydroxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.6237955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5067289
• LogD (pH = 7.4): 0.08941227
• Log P: 1.266759
• 摩尔折射率: 91.902 cm^3
• 极化性: 35.725216 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7