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

• ChemBase编号: 557246
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H34N4O/c1-16-18(12-20-21(16)2)14-22-9-10-23(19(15-22)8-11-24)13-17-6-4-3-5-7-17/h12,17,19,24H,3-11,13-15H2,1-2H3
• InChIKey: PAGJMFZGLNBBTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4001012
• LogD (pH = 7.4): 0.015189526
• Log P: 1.9330916
• 摩尔折射率: 111.2768 cm^3
• 极化性: 38.65503 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.97
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6