2-amino-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 667168
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: N1(C(=O)CN)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c19-18(20,21)14-3-1-4-15(11-14)23-7-9-24(10-8-23)16-5-2-6-25(13-16)17(26)12-22/h1,3-4,11,16H,2,5-10,12-13,22H2
• InChIKey: OQKQMIMIDVPTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-amino-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7276814
• LogD (pH = 7.4): 0.4903874
• Log P: 1.5932313
• 摩尔折射率: 95.3716 cm^3
• 极化性: 35.571163 Å^3
• 极化表面积: 52.81 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4