(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 569549
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)noc(c1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H18N2O5/c1-10-6-13(18-24-10)17(21)19-5-4-12(14(20)8-19)11-2-3-15-16(7-11)23-9-22-15/h2-3,6-7,12,14,20H,4-5,8-9H2,1H3/t12-,14+/m0/s1
• InChIKey: WNLLABKPGQKRQC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(5-methylisoxazol-3-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.467652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1186681
• LogD (pH = 7.4): 1.1186681
• Log P: 1.1186681
• 摩尔折射率: 84.9865 cm^3
• 极化性: 32.174404 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.73
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 2