2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 418573
• 分子式: C25H39N5O
• 平均质量: 425.61006
• 单一同位素质量: 425.31546089
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C25H39N5O/c1-20(2)29-12-9-23(10-13-29)30-15-14-28(19-24(30)11-16-31)18-22-17-27(3)26-25(22)21-7-5-4-6-8-21/h4-8,17,20,23-24,31H,9-16,18-19H2,1-3H3
• InChIKey: LAGQPGVOIFPQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-3-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-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(1-methyl-3-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): -3.503991
• LogD (pH = 7.4): -0.49035856
• Log P: 2.4525118
• 摩尔折射率: 139.7648 cm^3
• 极化性: 51.26043 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: 2.81
• LOG S: -2.12
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6