4-(piperidin-3-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 822451
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(nccc1)c1cc(CNC(=O)c2ccc(cc2)C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H24N4O/c27-22(19-9-7-18(8-10-19)20-5-2-11-23-16-20)24-15-17-4-1-6-21(14-17)26-13-3-12-25-26/h1,3-4,6-10,12-14,20,23H,2,5,11,15-16H2,(H,24,27)
• InChIKey: OOFIYCWEBDNARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-piperidin-3-yl-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.10692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17755891
• LogD (pH = 7.4): 0.53396195
• Log P: 3.0408723
• 摩尔折射率: 108.3514 cm^3
• 极化性: 41.616337 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5