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

• ChemBase编号: 716012
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C25H30N4O2/c1-19(22-9-6-12-26-17-22)28(2)25(30)24-16-23(31-27-24)18-29-13-10-21(11-14-29)15-20-7-4-3-5-8-20/h3-9,12,16-17,19,21H,10-11,13-15,18H2,1-2H3
• InChIKey: YMJUMDIAQOAUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(1-pyridin-3-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3870741
• LogD (pH = 7.4): 3.1218886
• Log P: 3.5221655
• 摩尔折射率: 122.6811 cm^3
• 极化性: 46.572998 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: 1.45
• LOG S: -2.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7