{1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 395689
• 分子式: C21H20ClF4NO2
• 平均质量: 429.8356128
• 单一同位素质量: 429.11186945
• SMILES: c1(C(=O)N2CC(Cc3c(F)cccc3)(CO)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(ccc1Cl)C(F)(F)F)Cc1ccccc1F
• InChI: InChI=1S/C21H20ClF4NO2/c22-17-7-6-15(21(24,25)26)10-16(17)19(29)27-9-3-8-20(12-27,13-28)11-14-4-1-2-5-18(14)23/h1-2,4-7,10,28H,3,8-9,11-13H2
• InChIKey: YRZJKIAFMWDJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7867746
• LogD (pH = 7.4): 4.7867746
• Log P: 4.7867746
• 摩尔折射率: 103.4071 cm^3
• 极化性: 38.28807 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4