4-(2-ethoxyethyl)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 856887
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(CC1)CCOCC)Nc1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-2-28-17-16-25-12-14-26(15-13-25)22(27)24-21-8-5-6-19(18-21)9-10-20-7-3-4-11-23-20/h3-11,18H,2,12-17H2,1H3,(H,24,27)/b10-9+
• InChIKey: VWYUKDPLBQBZNF-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyethyl)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethoxyethyl)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}piperazine-1-carboxamide
• 别名: 4-(2-ethoxyethyl)-N-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.293946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.365995
• LogD (pH = 7.4): 2.7174428
• Log P: 2.8375444
• 摩尔折射率: 114.0841 cm^3
• 极化性: 43.011826 Å^3
• 极化表面积: 57.7 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: 2.33
• LOG S: -3.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7