N-[(1-ethylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 328845
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C18H24N4O/c1-2-21-11-5-7-15(14-21)13-19-18(23)16-8-3-4-9-17(16)22-12-6-10-20-22/h3-4,6,8-10,12,15H,2,5,7,11,13-14H2,1H3,(H,19,23)
• InChIKey: VNQYABPNKCAHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(pyrazol-1-yl)benzamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.126005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2598989
• LogD (pH = 7.4): 0.2441434
• Log P: 2.0191522
• 摩尔折射率: 93.3137 cm^3
• 极化性: 35.779022 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5