1-(thiophen-3-ylmethyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 842233
• 分子式: C18H18F3NOS
• 平均质量: 353.4018296
• 单一同位素质量: 353.10611986
• SMILES: C(c1ccc(C(=O)C2CN(Cc3cscc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C18H18F3NOS/c19-18(20,21)16-5-3-14(4-6-16)17(23)15-2-1-8-22(11-15)10-13-7-9-24-12-13/h3-7,9,12,15H,1-2,8,10-11H2
• InChIKey: OWWATPBUIZLSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-3-ylmethyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(thiophen-3-ylmethyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(3-thienylmethyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.454987
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0676928
• LogD (pH = 7.4): 3.8341506
• Log P: 4.55619
• 摩尔折射率: 89.7252 cm^3
• 极化性: 33.342747 Å^3
• 极化表面积: 20.31 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: 0
• Log P: 4.79
• LOG S: -4.39
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4