2-{1-methyl-4-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 790481
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1nc2c(n1C)ccc(c2)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H23N5O/c1-18-6-7-20(11-13(18)5-8-21)10-12-3-4-15-14(9-12)16-17-19(15)2/h3-4,9,13,21H,5-8,10-11H2,1-2H3
• InChIKey: UAUCPBZBIQQNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(1-methyl-1,2,3-benzotriazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1040964
• LogD (pH = 7.4): -0.33379048
• Log P: 0.64309937
• 摩尔折射率: 94.6948 cm^3
• 极化性: 33.207684 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.16
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4