N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 629474
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-15(12-19-13-16(2)22-23-19)21-20(25)18-8-6-17(7-9-18)14-24-10-4-3-5-11-24/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: GXFGOTDGFVACQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.657474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7795548
• LogD (pH = 7.4): 0.83852786
• Log P: 2.3958883
• 摩尔折射率: 102.771 cm^3
• 极化性: 38.69134 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6