3-(3-methoxypropyl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 346953
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: C(=O)(N1CC(CCC1)CCCOC)c1cc(C(F)(F)F)ccc1C
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-13-7-8-15(18(19,20)21)11-16(13)17(23)22-9-3-5-14(12-22)6-4-10-24-2/h7-8,11,14H,3-6,9-10,12H2,1-2H3
• InChIKey: FNAAWIQDBRMKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-(3-methoxypropyl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine
• 别名: 3-(3-methoxypropyl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.973432
• LogD (pH = 7.4): 3.9734323
• Log P: 3.9734323
• 摩尔折射率: 88.4402 cm^3
• 极化性: 32.526787 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: 3.14
• LOG S: -4.38
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6