N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 328131
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(=O)(N(CC(c1cc(O)ccc1)O)CC)CN(C1CCNCC1)C
• Canonical SMILES: CCN(C(=O)CN(C1CCNCC1)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H29N3O3/c1-3-21(12-17(23)14-5-4-6-16(22)11-14)18(24)13-20(2)15-7-9-19-10-8-15/h4-6,11,15,17,19,22-23H,3,7-10,12-13H2,1-2H3
• InChIKey: OIYVXBDDDXSRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-ethyl-N~1~-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 9.308059
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.246777
• LogD (pH = 7.4): -2.527423
• Log P: -0.87910897
• 摩尔折射率: 95.1493 cm^3
• 极化性: 37.17811 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -1.72
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7