1-{5-[(2,6-difluorophenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 743624
• 分子式: C28H32F2N4O2
• 平均质量: 494.5760864
• 单一同位素质量: 494.24933272
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCCc1ccccc1
• InChI: InChI=1S/C28H32F2N4O2/c29-24-9-4-10-25(30)22(24)18-32-15-13-26-23(19-32)27(28(36)33-16-11-21(35)12-17-33)31-34(26)14-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-10,21,35H,5,8,11-19H2
• InChIKey: BCVQPKUJWYSJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[5-(2,6-difluorobenzyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1351285
• LogD (pH = 7.4): 3.5347288
• Log P: 3.543173
• 摩尔折射率: 148.0397 cm^3
• 极化性: 51.05464 Å^3
• 极化表面积: 61.6 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: 2.76
• LOG S: -6.28
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7