[1-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 579654
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1(ncc(c1)CN1CC(N2CCC(CC2)CO)CCC1)c1c(F)cccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C21H29FN4O/c22-20-5-1-2-6-21(20)26-14-18(12-23-26)13-24-9-3-4-19(15-24)25-10-7-17(16-27)8-11-25/h1-2,5-6,12,14,17,19,27H,3-4,7-11,13,15-16H2
• InChIKey: XPDRIDKVJPAPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: (1'-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3'-bipiperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0845075
• LogD (pH = 7.4): 0.36045438
• Log P: 2.4060323
• 摩尔折射率: 106.9514 cm^3
• 极化性: 41.370895 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.21
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5