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

• ChemBase编号: 403318
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCC(=C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCC(=C)C
• InChI: InChI=1S/C21H27N3O2/c1-16(2)14-22-21(25)20-13-19(26-23-20)15-24-10-8-18(9-11-24)12-17-6-4-3-5-7-17/h3-7,13,18H,1,8-12,14-15H2,2H3,(H,22,25)
• InChIKey: ACUGLPNBZZKUEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.220126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2826867
• LogD (pH = 7.4): 2.9498906
• Log P: 3.3497248
• 摩尔折射率: 104.3546 cm^3
• 极化性: 39.480648 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.59
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7