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

• ChemBase编号: 717223
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C18H27N3O3/c1-20(17(12-2-3-12)13-4-5-13)18(23)16-10-15(24-19-16)11-21-8-6-14(22)7-9-21/h10,12-14,17,22H,2-9,11H2,1H3
• InChIKey: UVXQJARKJDQAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-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): -0.56155384
• LogD (pH = 7.4): 0.7100724
• Log P: 0.8220131
• 摩尔折射率: 91.6985 cm^3
• 极化性: 34.926033 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.75
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6