(3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 514710
• 分子式: C18H22ClF3N2O3
• 平均质量: 406.8270896
• 单一同位素质量: 406.12710491
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H22ClF3N2O3/c19-14-2-1-11(18(20,21)22)9-13(14)17(27)24-8-5-15(16(26)10-24)23-6-3-12(25)4-7-23/h1-2,9,12,15-16,25-26H,3-8,10H2/t15-,16-/m1/s1
• InChIKey: SKKUQRKQSYXLOM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5378864
• LogD (pH = 7.4): 0.19580458
• Log P: 1.4077024
• 摩尔折射率: 95.9808 cm^3
• 极化性: 36.025326 Å^3
• 极化表面积: 64.01 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: 1.13
• LOG S: -3.84
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2