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

• ChemBase编号: 653993
• 分子式: C21H38N4O
• 平均质量: 362.55262
• 单一同位素质量: 362.30456186
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C21H38N4O/c1-3-10-25-16-20(18(2)22-25)15-23-11-12-24(21(17-23)9-13-26)14-19-7-5-4-6-8-19/h16,19,21,26H,3-15,17H2,1-2H3
• InChIKey: ZBHBIBYYPFMXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(3-methyl-1-propyl-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): -0.5833974
• LogD (pH = 7.4): 0.84305984
• Log P: 2.7442307
• 摩尔折射率: 119.9912 cm^3
• 极化性: 42.340244 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -2.79
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6