3-[(3R,4S)-4-(morpholin-4-yl)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 848049
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O3/c21-20(22,23)17-5-3-15(4-6-17)19(27)25-8-7-18(16(14-25)2-1-11-26)24-9-12-28-13-10-24/h3-6,16,18,26H,1-2,7-14H2/t16-,18+/m1/s1
• InChIKey: NNENLFUDGYFQEB-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2564786
• LogD (pH = 7.4): 1.4378552
• Log P: 1.8891747
• 摩尔折射率: 100.9762 cm^3
• 极化性: 37.745777 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6