2-methoxy-2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 513672
• 分子式: C19H26F3NO2
• 平均质量: 357.4104496
• 单一同位素质量: 357.19156374
• SMILES: N1(C(=O)C(OC)(C)C)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F)(C)C
• InChI: InChI=1S/C19H26F3NO2/c1-18(2,25-3)17(24)23-12-6-7-14(13-23)10-11-15-8-4-5-9-16(15)19(20,21)22/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: JWKRLHJHBKDMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methoxy-2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 1-(2-methoxy-2-methylpropanoyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.360601
• LogD (pH = 7.4): 4.360601
• Log P: 4.360601
• 摩尔折射率: 91.8042 cm^3
• 极化性: 34.553795 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.49
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6