methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentanoate

• ChemBase编号: 689928
• 分子式: C19H22F3NO4
• 平均质量: 385.3774896
• 单一同位素质量: 385.15009285
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3NO4/c1-27-17(25)9-3-8-16(24)23-10-4-6-14(12-23)18(26)13-5-2-7-15(11-13)19(20,21)22/h2,5,7,11,14H,3-4,6,8-10,12H2,1H3
• InChIKey: VPQQAWXDKCTUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentanoate
• 别名: methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}pentanoate

理论计算性质

JChem

• Acid pKa: 16.258913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6934948
• LogD (pH = 7.4): 2.6934948
• Log P: 2.6934948
• 摩尔折射率: 92.5414 cm^3
• 极化性: 34.9092 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.37
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6