3,3,3-trifluoro-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 619364
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)C(C)C)CCC1)CC(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-12(2)13-5-7-14(8-6-13)21-15-4-3-9-22(11-15)16(23)10-17(18,19)20/h5-8,12,15,21H,3-4,9-11H2,1-2H3
• InChIKey: PPWDDPPLBIBBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}propan-1-one
• 别名: N-(4-isopropylphenyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.2
• 极化表面积: 32.34 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.860609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4051943
• LogD (pH = 7.4): 3.4661121
• Log P: 3.4670994
• 摩尔折射率: 85.5035 cm^3
• 极化性: 31.340523 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5