N-({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 728173
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)c2cnccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-22(19-9-4-10-23-14-19)24-13-17-6-5-11-26(15-17)16-20-12-21(25-28-20)18-7-2-1-3-8-18/h1-4,7-10,12,14,17H,5-6,11,13,15-16H2,(H,24,27)
• InChIKey: RDRUYVGYOLWYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[(3-phenylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2542788
• LogD (pH = 7.4): 1.5242957
• Log P: 2.4009488
• 摩尔折射率: 108.7428 cm^3
• 极化性: 42.483852 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: 1.72
• LOG S: -3.41
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6