1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 574152
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C21H28FN5O/c1-16-14-20(23-24(16)2)21(28)27-9-3-4-19(15-27)26-12-10-25(11-13-26)18-7-5-17(22)6-8-18/h5-8,14,19H,3-4,9-13,15H2,1-2H3
• InChIKey: YYMFYCNREMFRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• 别名: 1-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83234197
• LogD (pH = 7.4): 2.387025
• Log P: 2.6496608
• 摩尔折射率: 120.6062 cm^3
• 极化性: 40.55384 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.32
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3