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

• ChemBase编号: 493490
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: N1(C(=O)CNC)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N4O/c1-23-13-18(27)26-7-3-6-17(14-26)25-10-8-24(9-11-25)16-5-2-4-15(12-16)19(20,21)22/h2,4-5,12,17,23H,3,6-11,13-14H2,1H3
• InChIKey: MIFJILACAMIARX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7844536
• LogD (pH = 7.4): 0.32258677
• Log P: 2.0258117
• 摩尔折射率: 100.1462 cm^3
• 极化性: 37.395386 Å^3
• 极化表面积: 38.82 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 38.82 Å^2