N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 449289
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3cc(c(cc3)C)C)CCC2)ocnc1
• Canonical SMILES: O=C(c1cnco1)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-5-6-16(8-15(14)2)11-22-7-3-4-17(12-22)9-21-19(23)18-10-20-13-24-18/h5-6,8,10,13,17H,3-4,7,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: LKLYQDDXLYBIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.488198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9441511
• LogD (pH = 7.4): 0.7025893
• Log P: 2.1897342
• 摩尔折射率: 95.4853 cm^3
• 极化性: 35.95672 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.94
• LOG S: -3.24
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5