4-(piperidin-1-ylmethyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 858712
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n(cc(c1)CNC(=O)c1ccc(CN2CCCCC2)cc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-2-10-24-16-18(14-22-24)13-21-20(25)19-8-6-17(7-9-19)15-23-11-4-3-5-12-23/h6-9,14,16H,2-5,10-13,15H2,1H3,(H,21,25)
• InChIKey: VYWJFEJKRSHANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-[(1-propylpyrazol-4-yl)methyl]benzamide
• 别名: 4-(piperidin-1-ylmethyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.796844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30309394
• LogD (pH = 7.4): 1.3138446
• Log P: 2.8709886
• 摩尔折射率: 113.5064 cm^3
• 极化性: 38.68848 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7