1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine

• ChemBase编号: 384649
• 分子式: C22H28FN5O
• 平均质量: 397.4890232
• 单一同位素质量: 397.22778876
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28FN5O/c23-18-7-1-2-9-20(18)27-13-11-26(12-14-27)16-5-4-10-28(15-16)22(29)21-17-6-3-8-19(17)24-25-21/h1-2,7,9,16H,3-6,8,10-15H2,(H,24,25)
• InChIKey: KFPMJCURVIDKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine
• 别名: 3-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.941134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6777518
• LogD (pH = 7.4): 2.977162
• Log P: 3.0982025
• 摩尔折射率: 113.1532 cm^3
• 极化性: 41.672604 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.0
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3