N-[(1-benzylpiperidin-4-yl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-methylpropanamide

• ChemBase编号: 347972
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(cc(o1)CCC(=O)N(CC1CCN(Cc2ccccc2)CC1)C)O
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)CCc1onc(c1)O
• InChI: InChI=1S/C20H27N3O3/c1-22(20(25)8-7-18-13-19(24)21-26-18)14-17-9-11-23(12-10-17)15-16-5-3-2-4-6-16/h2-6,13,17H,7-12,14-15H2,1H3,(H,21,24)
• InChIKey: QINYCXJVUNXCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-methylpropanamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-methylpropanamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-3-(3-hydroxy-5-isoxazolyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 5.969093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.573043
• LogD (pH = 7.4): 1.1386541
• Log P: 1.1214336
• 摩尔折射率: 102.2318 cm^3
• 极化性: 38.7725 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.76
• LOG S: -3.31
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7