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

• ChemBase编号: 384961
• 分子式: C22H33F3N4O
• 平均质量: 426.5188296
• 单一同位素质量: 426.26064636
• SMILES: N1(C(=O)CN(CC)CC)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C22H33F3N4O/c1-3-26(4-2)17-21(30)29-10-6-9-20(16-29)28-13-11-27(12-14-28)19-8-5-7-18(15-19)22(23,24)25/h5,7-8,15,20H,3-4,6,9-14,16-17H2,1-2H3
• InChIKey: CAOBXIRMXXWLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: N,N-diethyl-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: 0
• LogD (pH = 5.5): -1.2203987
• LogD (pH = 7.4): 2.07687
• Log P: 3.1224756
• 摩尔折射率: 114.9381 cm^3
• 极化性: 42.877655 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.74
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3