(3R,4R)-N-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 783938
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)CO)O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N2O5/c17-7-9-3-4-16(6-11(9)18)14(19)15-10-1-2-12-13(5-10)21-8-20-12/h1-2,5,9,11,17-18H,3-4,6-8H2,(H,15,19)/t9-,11+/m1/s1
• InChIKey: QOSDSBQYQSJVFK-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-N-1,3-benzodioxol-5-yl-3-hydroxy-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.425023
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3066903
• LogD (pH = 7.4): -0.3066907
• Log P: -0.30669028
• 摩尔折射率: 74.963 cm^3
• 极化性: 28.62903 Å^3
• 极化表面积: 91.26 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: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.43
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 2