(3R,4R)-4-(morpholin-4-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 506553
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(c1cc(CN2C[C@H]([C@H](N3CCOCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c18-17(19,20)14-3-1-2-13(10-14)11-21-5-4-15(16(23)12-21)22-6-8-24-9-7-22/h1-3,10,15-16,23H,4-9,11-12H2/t15-,16-/m1/s1
• InChIKey: ZRSMAXJLUANXRZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80055547
• LogD (pH = 7.4): 1.263148
• Log P: 1.9105021
• 摩尔折射率: 86.1971 cm^3
• 极化性: 32.700466 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3