N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 447166
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(19-9-2-3-10-20(19)27-15-7-12-25-27)24-17-21(18-8-6-11-23-16-18)26-13-4-1-5-14-26/h2-3,6-12,15-16,21H,1,4-5,13-14,17H2,(H,24,28)
• InChIKey: HFHOKJGHBLJYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(pyrazol-1-yl)benzamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.104135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31575313
• LogD (pH = 7.4): 2.0408874
• Log P: 2.568959
• 摩尔折射率: 110.6818 cm^3
• 极化性: 42.631924 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6