N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 860634
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N2O4/c17-11-7-15-4-3-10(11)6-16-14(18)9-1-2-12-13(5-9)20-8-19-12/h1-2,5,10-11,15,17H,3-4,6-8H2,(H,16,18)/t10-,11+/m0/s1
• InChIKey: WNLAPABWFZWEOM-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278464
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4185169
• LogD (pH = 7.4): -2.2624495
• Log P: -0.2581923
• Molar Refractivity: 72.0371 cm^3
• Polarizability: 28.138603 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.52
• LOG S: -2.1
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 3