[5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)furan-2-yl]methanol

• ChemBase编号: 739810
• 分子式: C20H22F3NO3
• 平均质量: 381.3887896
• 单一同位素质量: 381.15517823
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3NO3/c21-20(22,23)17-6-2-1-5-15(17)8-7-14-4-3-11-24(12-14)19(26)18-10-9-16(13-25)27-18/h1-2,5-6,9-10,14,25H,3-4,7-8,11-13H2
• InChIKey: ONIDARLKFVHRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)furan-2-yl]methanol
• IUPAC传统名: [5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)furan-2-yl]methanol
• 别名: {5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.641032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.600265
• LogD (pH = 7.4): 3.6002648
• Log P: 3.600265
• 摩尔折射率: 95.8984 cm^3
• 极化性: 35.287777 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.77
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6