N-(2-hydroxy-1-phenylethyl)-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 554453
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N(C(=O)CCC1CCN(CC1)C)C(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)NC(=O)CCC1CCN(CC1)C
• InChI: InChI=1S/C17H26N2O2/c1-19-11-9-14(10-12-19)7-8-17(21)18-16(13-20)15-5-3-2-4-6-15/h2-6,14,16,20H,7-13H2,1H3,(H,18,21)
• InChIKey: ZUMXUXUARSSYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-1-phenylethyl)-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-(2-hydroxy-1-phenylethyl)-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-(2-hydroxy-1-phenylethyl)-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.85129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9625404
• LogD (pH = 7.4): -0.63386714
• Log P: 1.4073219
• 摩尔折射率: 84.8401 cm^3
• 极化性: 33.20839 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: 1.2
• LOG S: -2.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6