1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 504508
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(C(=O)CCC(F)(F)F)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-12-5-6-14(10-13(12)2)21-15-4-3-9-22(11-15)16(23)7-8-17(18,19)20/h5-6,10,15,21H,3-4,7-9,11H2,1-2H3
• InChIKey: ULQSSQZQRAOGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.429577
• LogD (pH = 7.4): 3.5179834
• Log P: 3.519236
• 摩尔折射率: 85.8469 cm^3
• 极化性: 31.269651 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4