4,4,4-trifluoro-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 536099
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: N1(C(=O)CCC(F)(F)F)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H22F3NO3/c1-23-14-5-2-6-15(10-14)24-12-13-4-3-9-21(11-13)16(22)7-8-17(18,19)20/h2,5-6,10,13H,3-4,7-9,11-12H2,1H3
• InChIKey: OEINXLGMZCHJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]butan-1-one
• 别名: 3-[(3-methoxyphenoxy)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.749027
• LogD (pH = 7.4): 2.7490273
• Log P: 2.7490273
• 摩尔折射率: 83.4371 cm^3
• 极化性: 31.723686 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.49
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7