2-[1-(3-methylbut-2-en-1-yl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 427765
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C18H29N3O/c1-15(2)7-9-21-11-10-20(14-18(21)8-12-22)13-17-6-4-5-16(3)19-17/h4-7,18,22H,8-14H2,1-3H3
• InChIKey: ANKVRWUQPLSZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[(6-methyl-2-pyridinyl)methyl]-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): -1.0367773
• LogD (pH = 7.4): 0.7806524
• Log P: 1.5478027
• 摩尔折射率: 92.5093 cm^3
• 极化性: 36.012524 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: 2.79
• LOG S: -1.52
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6