N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 824126
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CCC(CC(=O)N[C@@H]([C@H](c2ccc(cc2)O)O)C)CC1)C(C)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-13(2)21-10-8-15(9-11-21)12-18(23)20-14(3)19(24)16-4-6-17(22)7-5-16/h4-7,13-15,19,22,24H,8-12H2,1-3H3,(H,20,23)/t14-,19-/m1/s1
• InChIKey: JHFLJFYYUQMMRT-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.707867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4819399
• LogD (pH = 7.4): -0.068002306
• Log P: 1.2378908
• 摩尔折射率: 95.8062 cm^3
• 极化性: 37.491447 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.38
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6