N-[(1-methylpiperidin-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 557483
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCC2CN(CCC2)C)cc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O/c1-21-10-2-3-13(12-21)11-18-17(22)15-6-4-14(5-7-15)16-8-9-19-20-16/h4-9,13H,2-3,10-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: UGAJEDHNJDUZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.380568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2359574
• LogD (pH = 7.4): 0.39989468
• Log P: 1.9137855
• 摩尔折射率: 88.655 cm^3
• 极化性: 34.619675 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4