4-(piperidin-1-ylmethyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 521602
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(cc(o1)CNC(=O)c1ccc(CN2CCCCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c27-22(18-8-6-17(7-9-18)16-26-11-2-1-3-12-26)24-15-20-13-21(25-28-20)19-5-4-10-23-14-19/h4-10,13-14H,1-3,11-12,15-16H2,(H,24,27)
• InChIKey: IQWNPROQBIMWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 4-(1-piperidinylmethyl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.57047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52611
• LogD (pH = 7.4): 1.1066971
• Log P: 2.663748
• 摩尔折射率: 109.2572 cm^3
• 极化性: 42.482643 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6