1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 327458
• 分子式: C24H34F3N5
• 平均质量: 449.5554696
• 单一同位素质量: 449.27663077
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H34F3N5/c1-3-9-32-19(2)20(16-28-32)17-29-10-5-8-23(18-29)31-13-11-30(12-14-31)22-7-4-6-21(15-22)24(25,26)27/h4,6-7,15-16,23H,3,5,8-14,17-18H2,1-2H3
• InChIKey: DDIVFQUMAVDBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(5-methyl-1-propyl-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): 1.3416442
• LogD (pH = 7.4): 3.1193464
• Log P: 4.521692
• 摩尔折射率: 135.679 cm^3
• 极化性: 46.033627 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.12
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4