3-(3-methoxypropyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 750240
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: C1(C(=O)O)(CN(Cc2cc(C(F)(F)F)ccc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C18H24F3NO3/c1-25-10-4-8-17(16(23)24)7-3-9-22(13-17)12-14-5-2-6-15(11-14)18(19,20)21/h2,5-6,11H,3-4,7-10,12-13H2,1H3,(H,23,24)
• InChIKey: XYXZJQUDOXRUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.706003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94633174
• LogD (pH = 7.4): 0.931714
• Log P: 0.94968665
• 摩尔折射率: 89.1852 cm^3
• 极化性: 33.67736 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.82
• LOG S: -6.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8