6-(4-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 822015
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2cc(c(cc2)O)CC=C)CC1
• Canonical SMILES: C=CCc1cc(ccc1O)CN1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C20H24N4O2/c1-2-3-16-12-15(4-6-18(16)25)14-23-8-10-24(11-9-23)19-7-5-17(13-22-19)20(21)26/h2,4-7,12-13,25H,1,3,8-11,14H2,(H2,21,26)
• InChIKey: BDOLWLUWIZCLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(4-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 6-[4-(3-allyl-4-hydroxybenzyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.291814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86012733
• LogD (pH = 7.4): 2.4107208
• Log P: 2.5723717
• 摩尔折射率: 104.6525 cm^3
• 极化性: 38.882 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 1.87
• LOG S: -2.79
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6