4-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 563356
• 分子式: C24H24F3NO2
• 平均质量: 415.4480696
• 单一同位素质量: 415.17591367
• SMILES: C(c1cc(C(=O)C2CN(Cc3ccc(C#CCCO)cc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3NO2/c25-24(26,27)22-8-3-6-20(15-22)23(30)21-7-4-13-28(17-21)16-19-11-9-18(10-12-19)5-1-2-14-29/h3,6,8-12,15,21,29H,2,4,7,13-14,16-17H2
• InChIKey: BPPMEMULCHDSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: {1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.527209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.227187
• LogD (pH = 7.4): 3.9982316
• Log P: 4.7709036
• 摩尔折射率: 109.8222 cm^3
• 极化性: 41.49155 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.85
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7