5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 387614
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C24H28N4O2/c1-27(17-21-8-5-11-25-16-21)24(29)23-15-22(30-26-23)18-28-12-9-20(10-13-28)14-19-6-3-2-4-7-19/h2-8,11,15-16,20H,9-10,12-14,17-18H2,1H3
• InChIKey: UDIJYKSTZDGGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperidinyl)methyl]-N-methyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9670116
• LogD (pH = 7.4): 2.7052147
• Log P: 3.1055903
• 摩尔折射率: 118.2623 cm^3
• 极化性: 44.731358 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7