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

• ChemBase编号: 541174
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)F)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H24F2N2O2/c18-14-2-1-12(9-15(14)19)10-20-6-5-16(17(23)11-20)21-7-3-13(22)4-8-21/h1-2,9,13,16-17,22-23H,3-8,10-11H2/t16-,17-/m1/s1
• InChIKey: QIHBKPVCFRRSDG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3,4-difluorobenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7403157
• LogD (pH = 7.4): -1.038203
• Log P: 0.8546175
• 摩尔折射率: 85.306 cm^3
• 极化性: 32.784847 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 0.76
• LOG S: -1.57
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3