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

• ChemBase编号: 724144
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28FN5O2/c23-16-5-1-2-7-18(16)26-10-12-27(13-11-26)19-8-9-28(14-20(19)29)22(30)21-15-4-3-6-17(15)24-25-21/h1-2,5,7,19-20,29H,3-4,6,8-14H2,(H,24,25)/t19-,20-/m1/s1
• InChIKey: YXEYIWJCMUMHJQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.7487545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2025388
• LogD (pH = 7.4): 1.7190105
• Log P: 1.9505049
• 摩尔折射率: 114.4711 cm^3
• 极化性: 42.32184 Å^3
• 极化表面积: 75.7 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: 2
• Log P: 1.34
• LOG S: -4.44
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3