4-(4-propylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 693125
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2cc(C(=O)NCc3ccncc3)ncc2)CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1ccnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-2-9-23-10-12-24(13-11-23)17-5-8-21-18(14-17)19(25)22-15-16-3-6-20-7-4-16/h3-8,14H,2,9-13,15H2,1H3,(H,22,25)
• InChIKey: YROBFCASDVJRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-propylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(4-propylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(4-propyl-1-piperazinyl)-N-(4-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.517029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1146828
• LogD (pH = 7.4): 0.78414035
• Log P: 1.5570346
• 摩尔折射率: 99.7112 cm^3
• 极化性: 37.62432 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: -0.3
• LOG S: -1.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6