(2R,6S)-4-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 433268
• 分子式: C16H24F2N4O2
• 平均质量: 342.3841664
• 单一同位素质量: 342.18673247
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: FC(n1nccc1C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)F
• InChI: InChI=1S/C16H24F2N4O2/c1-11-9-21(10-12(2)24-11)13-4-7-20(8-5-13)15(23)14-3-6-19-22(14)16(17)18/h3,6,11-13,16H,4-5,7-10H2,1-2H3/t11-,12+
• InChIKey: WUEGEOZSASBZRY-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[2-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2706494
• LogD (pH = 7.4): 0.49242282
• Log P: 1.1873134
• 摩尔折射率: 97.0828 cm^3
• 极化性: 32.394394 Å^3
• 极化表面积: 50.6 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: 0
• Log P: -0.38
• LOG S: -2.68
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3