(2R,6S)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}morpholine

• ChemBase编号: 500577
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-13-11-24(12-14(2)26-13)17-6-8-23(9-7-17)18(25)15-4-3-5-16(10-15)19(20,21)22/h3-5,10,13-14,17H,6-9,11-12H2,1-2H3/t13-,14+
• InChIKey: ZXJODGUAHVFKAJ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)benzoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3332246
• LogD (pH = 7.4): 2.0962162
• Log P: 2.7905424
• 摩尔折射率: 94.2667 cm^3
• 极化性: 35.241745 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3