1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)but-3-en-1-one

• ChemBase编号: 671317
• 分子式: C20H26F3N3O
• 平均质量: 381.4351496
• 单一同位素质量: 381.20279713
• SMILES: N1(C(=O)CC=C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O/c1-2-5-19(27)26-9-4-8-18(15-26)25-12-10-24(11-13-25)17-7-3-6-16(14-17)20(21,22)23/h2-3,6-7,14,18H,1,4-5,8-13,15H2
• InChIKey: JSECRTZWKVZQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)but-3-en-1-one
• IUPAC传统名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)but-3-en-1-one
• 别名: 1-[1-(3-butenoyl)-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): 1.2066919
• LogD (pH = 7.4): 2.902974
• Log P: 3.3584776
• 摩尔折射率: 101.2839 cm^3
• 极化性: 37.4429 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: 2.78
• LOG S: -3.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4