1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 496358
• 分子式: C23H32F3N5
• 平均质量: 435.5288896
• 单一同位素质量: 435.26098071
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H32F3N5/c1-3-31-16-19(18(2)27-31)15-28-9-5-8-22(17-28)30-12-10-29(11-13-30)21-7-4-6-20(14-21)23(24,25)26/h4,6-7,14,16,22H,3,5,8-13,15,17H2,1-2H3
• InChIKey: ORPQESXOMRTGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): 0.7708899
• LogD (pH = 7.4): 2.55321
• Log P: 3.930978
• 摩尔折射率: 130.5968 cm^3
• 极化性: 44.20017 Å^3
• 极化表面积: 27.54 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: 3.96
• LOG S: -4.57
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4