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

• ChemBase编号: 464618
• 分子式: C21H22F3NO2
• 平均质量: 377.4000896
• 单一同位素质量: 377.16026361
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO2/c22-21(23,24)18-7-1-4-15(12-18)9-10-16-5-3-11-25(14-16)20(27)17-6-2-8-19(26)13-17/h1-2,4,6-8,12-13,16,26H,3,5,9-11,14H2
• InChIKey: VPCLLDAYNBVMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818368
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0835943
• LogD (pH = 7.4): 5.0676436
• Log P: 5.0838017
• 摩尔折射率: 98.795 cm^3
• 极化性: 36.453033 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: 4.13
• LOG S: -4.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5