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

• ChemBase编号: 584839
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(nc1C)CC
• InChI: InChI=1S/C21H39N5O/c1-5-25-15-19(18(4)22-25)14-23-11-12-26(21(16-23)8-13-27)20-6-9-24(10-7-20)17(2)3/h15,17,20-21,27H,5-14,16H2,1-4H3
• InChIKey: DBTITNURGCOIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-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): -4.571218
• LogD (pH = 7.4): -1.6398381
• Log P: 0.90761423
• 摩尔折射率: 124.3407 cm^3
• 极化性: 43.865734 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: 1.49
• LOG S: -1.17
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5