2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 535811
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H37N5O/c1-20(2)27-11-8-22(9-12-27)28-14-13-26(19-24(28)10-15-30)17-21-16-25-29(18-21)23-6-4-3-5-7-23/h3-7,16,18,20,22,24,30H,8-15,17,19H2,1-2H3
• InChIKey: ONLQRBXUXXDLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.286557
• LogD (pH = 7.4): -0.39935392
• Log P: 2.0773945
• 摩尔折射率: 124.4589 cm^3
• 极化性: 48.79941 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.01
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6