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

• ChemBase编号: 852700
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(=O)CO)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c19-18(20,21)14-3-1-4-15(11-14)22-7-9-23(10-8-22)16-5-2-6-24(12-16)17(26)13-25/h1,3-4,11,16,25H,2,5-10,12-13H2
• InChIKey: YCORPCVMZGAYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-hydroxy-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)ethanol

理论计算性质

JChem

• Acid pKa: 13.632397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31417027
• LogD (pH = 7.4): 1.3326012
• Log P: 1.700113
• 摩尔折射率: 93.7141 cm^3
• 极化性: 34.725925 Å^3
• 极化表面积: 47.02 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: 2.21
• LOG S: -3.79
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4