5-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}thiophene-2-carboxylic acid

• ChemBase ID: 682058
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: c1(sc(cc1)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19NO5S/c20-14-9-19(8-12-2-4-17(25-12)18(21)22)6-5-13(14)11-1-3-15-16(7-11)24-10-23-15/h1-4,7,13-14,20H,5-6,8-10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: WELPHCMTGGZFAM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}thiophene-2-carboxylic acid
• Synonyms: 5-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5294075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.21509165
• LogD (pH = 7.4): -0.24007863
• Log P: -0.21555541
• Molar Refractivity: 92.3679 cm^3
• Polarizability: 35.844887 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -2.07
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4