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

• ChemBase ID: 460293
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(ccs1)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1sccc1N
• InChI: InChI=1S/C17H18N2O4S/c18-12-4-6-24-16(12)17(21)19-5-3-11(13(20)8-19)10-1-2-14-15(7-10)23-9-22-14/h1-2,4,6-7,11,13,20H,3,5,8-9,18H2/t11-,13+/m0/s1
• InChIKey: VJRZNZAPSAPYSU-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-aminothiophene-2-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(3-aminothiophene-2-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3-amino-2-thienyl)carbonyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9026664
• LogD (pH = 7.4): 1.9026664
• Log P: 1.9026664
• Molar Refractivity: 90.3571 cm^3
• Polarizability: 34.17999 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.04
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 2