N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

• ChemBase编号: 762608
• 分子式: C14H16F4N2O3
• 平均质量: 336.2820528
• 单一同位素质量: 336.10970526
• SMILES: C(Oc1c(C(=O)N[C@H]2[C@H](O)CNCC2)cccc1)(C(F)F)(F)F
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C14H16F4N2O3/c15-13(16)14(17,18)23-11-4-2-1-3-8(11)12(22)20-9-5-6-19-7-10(9)21/h1-4,9-10,13,19,21H,5-7H2,(H,20,22)/t9-,10-/m1/s1
• InChIKey: NLHUGKZVECSUKD-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.814726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9994221
• LogD (pH = 7.4): -0.8299609
• Log P: 1.1578288
• 摩尔折射率: 72.8753 cm^3
• 极化性: 27.451607 Å^3
• 极化表面积: 70.59 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: 1.04
• LOG S: -2.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5