N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 746500
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(CC(c1cc(O)ccc1)O)CC)CCC1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)CCC1CCN(CC1)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H30N2O3/c1-3-21(14-18(23)16-5-4-6-17(22)13-16)19(24)8-7-15-9-11-20(2)12-10-15/h4-6,13,15,18,22-23H,3,7-12,14H2,1-2H3
• InChIKey: PMSNEVGVFOGUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.103663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6804919
• LogD (pH = 7.4): -0.34276953
• Log P: 0.9646274
• 摩尔折射率: 96.4663 cm^3
• 极化性: 37.491528 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.45
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7