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

• ChemBase编号: 455234
• 分子式: C23H28F3N3
• 平均质量: 403.4837296
• 单一同位素质量: 403.22353257
• SMILES: C(c1cc(N2CCN(C3CN(Cc4ccccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C23H28F3N3/c24-23(25,26)20-8-4-9-21(16-20)28-12-14-29(15-13-28)22-10-5-11-27(18-22)17-19-6-2-1-3-7-19/h1-4,6-9,16,22H,5,10-15,17-18H2
• InChIKey: RKUNFRCIRXIYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-benzylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-benzyl-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): 1.5438122
• LogD (pH = 7.4): 3.119113
• Log P: 5.01494
• 摩尔折射率: 112.3533 cm^3
• 极化性: 41.98202 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.43
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4