ethyl 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 525592
• 分子式: C22H30FN5O2
• 平均质量: 415.5043032
• 单一同位素质量: 415.23835345
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN5O2/c1-2-30-22(29)21-17(14-24-25-21)15-26-9-5-6-18(16-26)27-10-12-28(13-11-27)20-8-4-3-7-19(20)23/h3-4,7-8,14,18H,2,5-6,9-13,15-16H2,1H3,(H,24,25)
• InChIKey: XMFAUOOAUAIGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.969281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7311322
• LogD (pH = 7.4): 2.4967778
• Log P: 3.1301126
• 摩尔折射率: 116.6853 cm^3
• 极化性: 43.829258 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.44
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5