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

• ChemBase编号: 733541
• 分子式: C27H27FN4O
• 平均质量: 442.5278832
• 单一同位素质量: 442.21688972
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCC(CC1)(O)c1ccccn1)c1cccc(c1)C
• InChI: InChI=1S/C27H27FN4O/c1-20-6-4-9-24(16-20)32-19-22(26(30-32)21-7-5-8-23(28)17-21)18-31-14-11-27(33,12-15-31)25-10-2-3-13-29-25/h2-10,13,16-17,19,33H,11-12,14-15,18H2,1H3
• InChIKey: AFVREHBVPWJZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.367425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0712702
• LogD (pH = 7.4): 3.8434176
• Log P: 4.8241396
• 摩尔折射率: 128.6818 cm^3
• 极化性: 50.95435 Å^3
• 极化表面积: 54.18 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: 3.98
• LOG S: -7.0
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5