N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 638004
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N(C(=O)CCC1CCN(CC1)C)[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)CCC1CCN(CC1)C
• InChI: InChI=1S/C18H28N2O3/c1-13(18(23)15-4-6-16(21)7-5-15)19-17(22)8-3-14-9-11-20(2)12-10-14/h4-7,13-14,18,21,23H,3,8-12H2,1-2H3,(H,19,22)/t13-,18-/m1/s1
• InChIKey: GHXROBNEMUUCDJ-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.763072
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8456117
• LogD (pH = 7.4): -0.51003367
• Log P: 0.8263685
• 摩尔折射率: 91.2398 cm^3
• 极化性: 35.65034 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: 0.87
• LOG S: -1.7
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6