1-(1-cyclobutylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 566859
• 分子式: C20H28F3N3
• 平均质量: 367.4516296
• 单一同位素质量: 367.22353257
• SMILES: C(c1cc(N2CCN(C3CN(C4CCC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCC1)(F)F
• InChI: InChI=1S/C20H28F3N3/c21-20(22,23)16-4-1-7-18(14-16)24-10-12-25(13-11-24)19-8-3-9-26(15-19)17-5-2-6-17/h1,4,7,14,17,19H,2-3,5-6,8-13,15H2
• InChIKey: HUGVFEVVZWKKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-cyclobutylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-cyclobutyl-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): 0.6187164
• LogD (pH = 7.4): 1.9215155
• Log P: 4.2006
• 摩尔折射率: 99.5529 cm^3
• 极化性: 37.225853 Å^3
• 极化表面积: 9.72 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: 3.16
• LOG S: -3.94
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3