2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)phenol

• ChemBase编号: 852437
• 分子式: C21H22F3NO2
• 平均质量: 377.4000896
• 单一同位素质量: 377.16026361
• SMILES: C(=O)(N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO2/c22-21(23,24)17-7-3-5-15(13-17)10-11-16-6-4-12-25(14-16)20(27)18-8-1-2-9-19(18)26/h1-3,5,7-9,13,16,26H,4,6,10-12,14H2
• InChIKey: DQKRVGDUXKBSOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.175974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7328935
• LogD (pH = 7.4): 5.667065
• Log P: 5.733802
• 摩尔折射率: 98.795 cm^3
• 极化性: 36.454964 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5