4,4,4-trifluoro-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 478169
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H24F3NO3/c1-12-9-15(10-13(2)18(12)26-3)17(25)14-5-4-8-23(11-14)16(24)6-7-19(20,21)22/h9-10,14H,4-8,11H2,1-3H3
• InChIKey: WQLBLPKPROLITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]butan-1-one
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.63172
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6047585
• LogD (pH = 7.4): 3.6047585
• Log P: 3.6047585
• 摩尔折射率: 92.8611 cm^3
• 极化性: 34.609947 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.44
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4