5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 652132
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(C(=O)N([C@@H](c2c3c(ccc2)cccc3)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N([C@@H](c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C23H27N3O3/c1-16(20-9-5-7-17-6-3-4-8-21(17)20)25(2)23(28)22-14-19(29-24-22)15-26-12-10-18(27)11-13-26/h3-9,14,16,18,27H,10-13,15H2,1-2H3/t16-/m1/s1
• InChIKey: KHJDFCATGWIYPX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(1R)-1-(1-naphthyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94814026
• LogD (pH = 7.4): 2.2196975
• Log P: 2.3316164
• 摩尔折射率: 113.6259 cm^3
• 极化性: 44.234512 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.67
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5