2-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 480933
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(c(C(=O)NCC=C)cccn1)N1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cccnc1N1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C19H22ClN5O/c1-2-6-23-19(26)16-4-3-7-22-18(16)25-11-9-24(10-12-25)14-15-5-8-21-13-17(15)20/h2-5,7-8,13H,1,6,9-12,14H2,(H,23,26)
• InChIKey: DCVGUAFNEYTTPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.369407
• LogD (pH = 7.4): 2.1901286
• Log P: 2.221606
• 摩尔折射率: 105.0916 cm^3
• 极化性: 39.276638 Å^3
• 极化表面积: 61.36 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: 1.91
• LOG S: -3.54
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6