4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide

• ChemBase编号: 724983
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(c2ncccn2)CC(NC(=O)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H20N6O/c26-18(15-6-4-14(5-7-15)17-8-11-22-24-17)23-16-3-1-12-25(13-16)19-20-9-2-10-21-19/h2,4-11,16H,1,3,12-13H2,(H,22,24)(H,23,26)
• InChIKey: AKRCMEPBPCIXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.425597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5131066
• LogD (pH = 7.4): 2.5153975
• Log P: 2.5154269
• 摩尔折射率: 100.8238 cm^3
• 极化性: 38.337936 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4