6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 476998
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C16H18ClN5O/c17-14-3-1-12(9-19-14)11-21-5-7-22(8-6-21)15-4-2-13(10-20-15)16(18)23/h1-4,9-10H,5-8,11H2,(H2,18,23)
• InChIKey: RWUHCSXXILQNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6585995
• LogD (pH = 7.4): 1.4569707
• Log P: 1.4868572
• 摩尔折射率: 92.0935 cm^3
• 极化性: 34.05154 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.32
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4