3-(1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 628435
• 分子式: C22H28F3N5O
• 平均质量: 435.4858296
• 单一同位素质量: 435.2245952
• SMILES: N1(C(=O)CCn2nccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C22H28F3N5O/c23-22(24,25)18-4-1-5-19(16-18)27-12-14-28(15-13-27)20-6-2-9-29(17-20)21(31)7-11-30-10-3-8-26-30/h1,3-5,8,10,16,20H,2,6-7,9,11-15,17H2
• InChIKey: MEYSZYZATLRMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• 别名: 1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-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): 0.73328197
• LogD (pH = 7.4): 2.4204729
• Log P: 2.8568087
• 摩尔折射率: 125.1136 cm^3
• 极化性: 42.282356 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5