2-[1-(3-methylbut-2-en-1-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 563562
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O/c1-15(2)5-8-20-10-9-19(14-17(20)6-11-21)13-16-4-3-7-18-12-16/h3-5,7,12,17,21H,6,8-11,13-14H2,1-2H3
• InChIKey: GJAVRJRMWUNXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-4-(3-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3439866
• LogD (pH = 7.4): 0.43329522
• Log P: 1.3349606
• 摩尔折射率: 88.44 cm^3
• 极化性: 34.24477 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -0.41
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6