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

• ChemBase编号: 848949
• 分子式: C21H26F3N5O
• 平均质量: 421.4592496
• 单一同位素质量: 421.20894514
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O/c1-26-19(7-8-25-26)20(30)29-9-3-6-18(15-29)28-12-10-27(11-13-28)17-5-2-4-16(14-17)21(22,23)24/h2,4-5,7-8,14,18H,3,6,9-13,15H2,1H3
• InChIKey: AOYIDDZUHJFTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 0.80911976
• LogD (pH = 7.4): 2.4103472
• Log P: 2.7193968
• 摩尔折射率: 121.4633 cm^3
• 极化性: 40.185253 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.8
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3