1-cyclohexyl-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 538075
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N[C@@H]([C@H](c1ccc(cc1)O)O)C)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-15(20(25)16-7-9-19(24)10-8-16)22-21(26)17-11-13-23(14-12-17)18-5-3-2-4-6-18/h7-10,15,17-18,20,24-25H,2-6,11-14H2,1H3,(H,22,26)/t15-,20-/m1/s1
• InChIKey: RXXLDAOAELXKAP-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.380747
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.77717674
• LogD (pH = 7.4): 0.09602697
• Log P: 1.7591375
• 摩尔折射率: 103.0779 cm^3
• 极化性: 40.44609 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.35
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5