3,3,3-trifluoro-1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 613218
• 分子式: C15H23F3N2O3
• 平均质量: 336.3499296
• 单一同位素质量: 336.16607727
• SMILES: C(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)CC(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C15H23F3N2O3/c16-15(17,18)10-14(22)20-5-1-2-12(11-20)3-4-13(21)19-6-8-23-9-7-19/h12H,1-11H2
• InChIKey: UNRYQSADZQIQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• 别名: 4-{3-[1-(3,3,3-trifluoropropanoyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• Acid pKa: 10.867148
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6881682
• LogD (pH = 7.4): 0.6880223
• Log P: 0.6881703
• 摩尔折射率: 77.9898 cm^3
• 极化性: 29.469526 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4