2-{4-[(2E)-4-methylpent-2-en-1-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 646918
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(CN(CC1)C/C=C/C(C)C)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(C/C=C/C(C)C)CCN1Cc1cccc(n1)C
• InChI: InChI=1S/C19H31N3O/c1-16(2)6-5-10-21-11-12-22(19(15-21)9-13-23)14-18-8-4-7-17(3)20-18/h4-8,16,19,23H,9-15H2,1-3H3/b6-5+
• InChIKey: ZZBYMJUGGYXZDD-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2E)-4-methylpent-2-en-1-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2E)-4-methylpent-2-en-1-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(2E)-4-methyl-2-penten-1-yl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3699928
• LogD (pH = 7.4): 1.4234772
• Log P: 2.036029
• 摩尔折射率: 97.3769 cm^3
• 极化性: 37.857906 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.0
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6