(2E)-4-methyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)pent-2-en-1-one

• ChemBase编号: 542526
• 分子式: C22H30F3N3O
• 平均质量: 409.4883096
• 单一同位素质量: 409.23409726
• SMILES: N1(C(=O)/C=C/C(C)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC(/C=C/C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H30F3N3O/c1-17(2)8-9-21(29)28-10-4-7-20(16-28)27-13-11-26(12-14-27)19-6-3-5-18(15-19)22(23,24)25/h3,5-6,8-9,15,17,20H,4,7,10-14,16H2,1-2H3/b9-8+
• InChIKey: KIFSZMVTGPNBBN-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4-methyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)pent-2-en-1-one
• IUPAC传统名: (2E)-4-methyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)pent-2-en-1-one
• 别名: 1-{1-[(2E)-4-methyl-2-pentenoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2143402
• LogD (pH = 7.4): 3.91854
• Log P: 4.3918767
• 摩尔折射率: 111.4827 cm^3
• 极化性: 41.099976 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3