(3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 743717
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: [C@@H]1([C@@H](CN(Cc2cc(cc(c2)F)F)CC1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H22F2N2O2/c17-13-7-12(8-14(18)9-13)10-19-2-1-15(16(21)11-19)20-3-5-22-6-4-20/h7-9,15-16,21H,1-6,10-11H2/t15-,16-/m1/s1
• InChIKey: WVRZZNLCOVEJCN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3,5-difluorobenzyl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.15003
• LogD (pH = 7.4): 0.76150495
• Log P: 1.3180574
• 摩尔折射率: 80.6562 cm^3
• 极化性: 31.027086 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -0.68
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3