3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 361499
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)Nc2c(c3ccccc3)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1noc(c1)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-17-14-22(27-31-17)23(29)25-15-18-8-7-13-28(16-18)24(30)26-21-12-6-5-11-20(21)19-9-3-2-4-10-19/h2-6,9-12,14,18H,7-8,13,15-16H2,1H3,(H,25,29)(H,26,30)
• InChIKey: BYQJWKAQLMTXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: N-2-biphenylyl-3-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.270854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3083014
• LogD (pH = 7.4): 3.3082962
• Log P: 3.3083014
• 摩尔折射率: 120.9623 cm^3
• 极化性: 45.948273 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -6.47
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5