2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 335768
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C20H37N5O/c1-4-8-25-17(2)18(14-21-25)15-23-11-12-24(20(16-23)7-13-26)19-5-9-22(3)10-6-19/h14,19-20,26H,4-13,15-16H2,1-3H3
• InChIKey: LXAFEUINGRLKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[(5-methyl-1-propyl-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): -4.534298
• LogD (pH = 7.4): -1.4092406
• Log P: 0.72494483
• 摩尔折射率: 120.2555 cm^3
• 极化性: 42.023922 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: 1.18
• LOG S: -0.79
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5