2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 387140
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H30N4O/c1-20-8-9-21(13-16(20)7-10-22)12-15-11-18-19-17(15)14-5-3-2-4-6-14/h11,14,16,22H,2-10,12-13H2,1H3,(H,18,19)
• InChIKey: ITOBCSMIRNAWMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.916575
• LogD (pH = 7.4): 0.8580455
• Log P: 1.7404433
• 摩尔折射率: 90.9598 cm^3
• 极化性: 35.04848 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -1.34
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5