(2R,6S)-4-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 857613
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: c1(C(=O)N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C18H24ClFN2O2/c1-12-10-22(11-13(2)24-12)15-5-7-21(8-6-15)18(23)16-4-3-14(19)9-17(16)20/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3/t12-,13+
• InChIKey: VNONMBINRJPVKH-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-(4-chloro-2-fluorobenzoyl)-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): 0.24156508
• LogD (pH = 7.4): 1.9992784
• Log P: 2.6594405
• 摩尔折射率: 93.3142 cm^3
• 极化性: 35.76246 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2