N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide

• ChemBase编号: 378306
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c2ccc(OC(F)(F)F)cc2)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cccc(c1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)27-15-6-4-12(5-7-15)13-2-1-3-14(10-13)18(26)24-16-8-9-23-11-17(16)25/h1-7,10,16-17,23,25H,8-9,11H2,(H,24,26)/t16-,17-/m1/s1
• InChIKey: HUGODTKIHGCEKX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4'-(trifluoromethoxy)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.173166
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0778885
• LogD (pH = 7.4): 1.0915722
• Log P: 3.0793626
• 摩尔折射率: 89.4931 cm^3
• 极化性: 36.431747 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: 2.57
• LOG S: -4.17
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5