1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 614626
• 分子式: C20H22F3NO3
• 平均质量: 381.3887896
• 单一同位素质量: 381.15517823
• SMILES: C(c1ccc(C(=O)C2CN(Cc3oc(cc3)COC)CCC2)cc1)(F)(F)F
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO3/c1-26-13-18-9-8-17(27-18)12-24-10-2-3-15(11-24)19(25)14-4-6-16(7-5-14)20(21,22)23/h4-9,15H,2-3,10-13H2,1H3
• InChIKey: DVFRNSDRCFYOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: (1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.453936
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5450236
• LogD (pH = 7.4): 3.2194095
• Log P: 3.6317728
• 摩尔折射率: 96.4549 cm^3
• 极化性: 35.96162 Å^3
• 极化表面积: 42.68 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: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.87
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5