3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 692040
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1noc(c1)C)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-17-14-22(27-32-17)23(29)25-15-18-6-5-13-28(16-18)24(30)26-19-9-11-21(12-10-19)31-20-7-3-2-4-8-20/h2-4,7-12,14,18H,5-6,13,15-16H2,1H3,(H,25,29)(H,26,30)
• InChIKey: UGTRHRCNMWCZFP-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-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• 别名: 3-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-N-(4-phenoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4159355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1613634
• LogD (pH = 7.4): 3.1613595
• Log P: 3.1613634
• 摩尔折射率: 122.0669 cm^3
• 极化性: 45.35648 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 3.16
• LOG S: -6.45
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6