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

• ChemBase编号: 532360
• 分子式: C22H25F3N4O
• 平均质量: 418.4553096
• 单一同位素质量: 418.1980461
• SMILES: N1(C(=O)c2cnccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O/c23-22(24,25)18-5-1-6-19(14-18)27-10-12-28(13-11-27)20-7-3-9-29(16-20)21(30)17-4-2-8-26-15-17/h1-2,4-6,8,14-15,20H,3,7,9-13,16H2
• InChIKey: OJEDSTWMEGMDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridine-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(pyridine-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(3-pyridinylcarbonyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2568865
• LogD (pH = 7.4): 2.8532305
• Log P: 3.1538632
• 摩尔折射率: 110.5255 cm^3
• 极化性: 40.656696 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.41
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3