1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 786779
• 分子式: C22H28F3N3O
• 平均质量: 407.4724296
• 单一同位素质量: 407.21844719
• SMILES: N1(C(=O)C2=CCCC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O/c23-22(24,25)18-7-3-8-19(15-18)26-11-13-27(14-12-26)20-9-4-10-28(16-20)21(29)17-5-1-2-6-17/h3,5,7-8,15,20H,1-2,4,6,9-14,16H2
• InChIKey: QHRIGTWADZOAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(1-cyclopenten-1-ylcarbonyl)-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): 1.9231765
• LogD (pH = 7.4): 3.6069014
• Log P: 4.0366826
• 摩尔折射率: 109.489 cm^3
• 极化性: 40.387016 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3