N-cyclopropyl-2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 562704
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(N2CCN(Cc3cc(C=C)ccc3)CC2)cc(C(=O)NC2CC2)ccn1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H26N4O/c1-2-17-4-3-5-18(14-17)16-25-10-12-26(13-11-25)21-15-19(8-9-23-21)22(27)24-20-6-7-20/h2-5,8-9,14-15,20H,1,6-7,10-13,16H2,(H,24,27)
• InChIKey: QOKNWZMBKVKGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(3-vinylbenzyl)piperazin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.410181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1765802
• LogD (pH = 7.4): 2.8680718
• Log P: 3.3062503
• 摩尔折射率: 110.1785 cm^3
• 极化性: 41.317097 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6