1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 580025
• 分子式: C24H30F3N3O
• 平均质量: 433.5097096
• 单一同位素质量: 433.23409726
• SMILES: C(c1cc(N2CCN(C3CN(C/C(=C/c4occc4)/C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O/c1-19(15-23-8-4-14-31-23)17-28-9-3-7-22(18-28)30-12-10-29(11-13-30)21-6-2-5-20(16-21)24(25,26)27/h2,4-6,8,14-16,22H,3,7,9-13,17-18H2,1H3/b19-15+
• InChIKey: DVFXQSJNFCBMPR-XDJHFCHBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-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): 1.7607683
• LogD (pH = 7.4): 3.54572
• Log P: 4.9284635
• 摩尔折射率: 119.3448 cm^3
• 极化性: 44.23834 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.84
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5