(3S,4S)-1-(azepane-1-sulfonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 317915
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C18H26N2O5S/c21-16-12-20(26(22,23)19-8-3-1-2-4-9-19)10-7-15(16)14-5-6-17-18(11-14)25-13-24-17/h5-6,11,15-16,21H,1-4,7-10,12-13H2/t15-,16+/m0/s1
• InChIKey: QERYZAQUFVBOGS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(azepane-1-sulfonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(azepane-1-sulfonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(azepan-1-ylsulfonyl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0958071
• LogD (pH = 7.4): 1.0958079
• Log P: 1.0958079
• Molar Refractivity: 97.0084 cm^3
• Polarizability: 39.100456 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.92
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 1