1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine

• ChemBase编号: 723660
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C21H28FN5O/c1-16-14-20(24(2)23-16)21(28)27-9-5-6-17(15-27)25-10-12-26(13-11-25)19-8-4-3-7-18(19)22/h3-4,7-8,14,17H,5-6,9-13,15H2,1-2H3
• InChIKey: YNJUGCMWEDUJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62662756
• LogD (pH = 7.4): 1.9760581
• Log P: 2.1156204
• 摩尔折射率: 120.2975 cm^3
• 极化性: 40.55135 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: -4.52
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3