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

• ChemBase编号: 646222
• 分子式: C19H28F3N3
• 平均质量: 355.4409296
• 单一同位素质量: 355.22353257
• SMILES: C(c1cc(N2CCN(C3CCN(CC3)CCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCCN1CCC(CC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3/c1-2-8-23-9-6-17(7-10-23)24-11-13-25(14-12-24)18-5-3-4-16(15-18)19(20,21)22/h3-5,15,17H,2,6-14H2,1H3
• InChIKey: FCBIYBXBWZVPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-propylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-propylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-propyl-4-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): -1.0240885
• LogD (pH = 7.4): 1.3389943
• Log P: 3.7123942
• 摩尔折射率: 97.2341 cm^3
• 极化性: 36.109688 Å^3
• 极化表面积: 9.72 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: 3.73
• LOG S: -3.97
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5