[1-(1,3-thiazole-4-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 592942
• 分子式: C18H19F3N2O2S
• 平均质量: 384.4158696
• 单一同位素质量: 384.11193352
• SMILES: c1(C(=O)N2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)ncsc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cscn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2S/c19-18(20,21)14-4-2-1-3-13(14)9-17(11-24)5-7-23(8-6-17)16(25)15-10-26-12-22-15/h1-4,10,12,24H,5-9,11H2
• InChIKey: BBHLMFARISNQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1,3-thiazole-4-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(1,3-thiazole-4-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(1,3-thiazol-4-ylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9287632
• LogD (pH = 7.4): 2.9287636
• Log P: 2.9287636
• 摩尔折射率: 93.3763 cm^3
• 极化性: 34.442387 Å^3
• 极化表面积: 53.43 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: 1.88
• LOG S: -4.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4