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

• ChemBase编号: 502791
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(cn(nc1)C)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H32N4O/c1-20-12-17(11-19-20)13-21-8-9-22(18(15-21)7-10-23)14-16-5-3-2-4-6-16/h11-12,16,18,23H,2-10,13-15H2,1H3
• InChIKey: NCLSFRVCMRAJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.89148 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5945948
• LogD (pH = 7.4): -0.17035826
• Log P: 1.7335303
• 摩尔折射率: 106.1271 cm^3

Provided by Chembridge

• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -1.55