2-[1-(cyclohexylmethyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 482979
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H32N4O/c1-15-11-17(20-19-15)13-21-8-9-22(18(14-21)7-10-23)12-16-5-3-2-4-6-16/h11,16,18,23H,2-10,12-14H2,1H3,(H,19,20)
• InChIKey: LQLJRFDFTOUIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.588492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6664344
• LogD (pH = 7.4): -0.23948973
• Log P: 1.6612256
• 摩尔折射率: 95.3801 cm^3
• 极化性: 36.892677 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -1.34
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6