1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 368475
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3NO3/c1-26-13-17(6-3-7-17)16(24)23-10-8-18(25,9-11-23)14-4-2-5-15(12-14)19(20,21)22/h2,4-5,12,25H,3,6-11,13H2,1H3
• InChIKey: OKNIPOMDRHQYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4039478
• LogD (pH = 7.4): 2.403948
• Log P: 2.4039483
• 摩尔折射率: 91.4866 cm^3
• 极化性: 34.597004 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5