1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 741829
• 分子式: C21H26F3N5O
• 平均质量: 421.4592496
• 单一同位素质量: 421.20894514
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O/c1-15-12-19(26-25-15)20(30)29-7-3-6-18(14-29)28-10-8-27(9-11-28)17-5-2-4-16(13-17)21(22,23)24/h2,4-5,12-13,18H,3,6-11,14H2,1H3,(H,25,26)
• InChIKey: YNVNVXZNRZSITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.898504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4142696
• LogD (pH = 7.4): 2.984199
• Log P: 3.2611313
• 摩尔折射率: 111.1475 cm^3
• 极化性: 40.18935 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.85
• LOG S: -5.39
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3