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

• ChemBase编号: 572916
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2ccc(c3ncccc3)cc2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C22H23N5O/c23-22(28)19-8-9-21(25-15-19)27-13-11-26(12-14-27)16-17-4-6-18(7-5-17)20-3-1-2-10-24-20/h1-10,15H,11-14,16H2,(H2,23,28)
• InChIKey: KDMQAMDBZVNMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 6-[4-(4-pyridin-2-ylbenzyl)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): 0.49285272
• LogD (pH = 7.4): 2.226185
• Log P: 2.6957111
• 摩尔折射率: 110.9916 cm^3
• 极化性: 43.072525 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5