2-(2-chloro-6-fluorophenyl)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 664760
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C2CCN(C(=O)Cc3c(F)cccc3Cl)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)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H26ClFN2O2/c1-13-11-23(12-14(2)25-13)15-6-8-22(9-7-15)19(24)10-16-17(20)4-3-5-18(16)21/h3-5,13-15H,6-12H2,1-2H3/t13-,14+
• InChIKey: HHJLJKKOMNHTSX-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethanone
• 别名: (2R*,6S*)-4-{1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15426347
• LogD (pH = 7.4): 1.9203991
• Log P: 2.639606
• 摩尔折射率: 97.3656 cm^3
• 极化性: 37.80049 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: 2.57
• LOG S: -4.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3