1-cyclopentyl-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 338799
• 分子式: C18H22F3NO
• 平均质量: 325.3685896
• 单一同位素质量: 325.16534899
• SMILES: C(c1ccc(C(=O)C2CN(C3CCCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C18H22F3NO/c19-18(20,21)15-9-7-13(8-10-15)17(23)14-4-3-11-22(12-14)16-5-1-2-6-16/h7-10,14,16H,1-6,11-12H2
• InChIKey: LJUSLOSRJYQGGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.455761
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.177533
• LogD (pH = 7.4): 2.743524
• Log P: 4.405977
• 摩尔折射率: 84.42 cm^3
• 极化性: 31.696234 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.32
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3