N-ethyl-2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 819569
• 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)CC1CCN(CC1)CC
• Canonical SMILES: CCN(C(=O)CC1CCN(CC1)CC)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H30N2O3/c1-3-20-10-8-15(9-11-20)12-19(24)21(4-2)14-18(23)16-6-5-7-17(22)13-16/h5-7,13,15,18,22-23H,3-4,8-12,14H2,1-2H3
• InChIKey: NFNXGIQMTVRVQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6242689
• LogD (pH = 7.4): -0.05462595
• Log P: 1.1216662
• 摩尔折射率: 96.6139 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: 1.97
• LOG S: -2.74
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7