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

• ChemBase编号: 703520
• 分子式: C19H28F3N3
• 平均质量: 355.4409296
• 单一同位素质量: 355.22353257
• SMILES: C(c1cc(N2CCN(C3CN(CCC3)CCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3/c1-2-8-23-9-4-7-18(15-23)25-12-10-24(11-13-25)17-6-3-5-16(14-17)19(20,21)22/h3,5-6,14,18H,2,4,7-13,15H2,1H3
• InChIKey: IUGDWYCKZRIDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-propylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-propylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-propyl-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): 0.584485
• LogD (pH = 7.4): 1.8516924
• Log P: 4.169797
• 摩尔折射率: 97.0133 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: -3.52
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2