2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 739795
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(N(CCC(C)C)CC1)CCO)OC
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C22H35N5O2/c1-18(2)6-8-26-10-9-25(15-21(26)7-11-28)13-19-4-5-22(29-3)20(12-19)14-27-17-23-16-24-27/h4-5,12,16-18,21,28H,6-11,13-15H2,1-3H3
• InChIKey: RACWOMFJTAVWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1679845
• LogD (pH = 7.4): 0.33907327
• Log P: 2.1104474
• 摩尔折射率: 129.0542 cm^3
• 极化性: 45.16384 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.36
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8