4-(piperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 504765
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1[nH]cc(c1)CCNC(=O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H22N4O/c22-17(18-9-8-14-12-19-20-13-14)15-4-6-16(7-5-15)21-10-2-1-3-11-21/h4-7,12-13H,1-3,8-11H2,(H,18,22)(H,19,20)
• InChIKey: CRPYTRQNXDMEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 4-piperidin-1-yl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.279078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.307489
• LogD (pH = 7.4): 2.323088
• Log P: 2.3232906
• 摩尔折射率: 89.6587 cm^3
• 极化性: 32.859818 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.12
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5