(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol

• ChemBase ID: 614874
• Molecular Formular: C17H23NO3S2
• Molecular Mass: 353.49942
• Monoisotopic Mass: 353.1119356
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C1CSCCSC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C1CSCCSC1
• InChI: InChI=1S/C17H23NO3S2/c19-15-8-18(13-9-22-5-6-23-10-13)4-3-14(15)12-1-2-16-17(7-12)21-11-20-16/h1-2,7,13-15,19H,3-6,8-11H2/t14-,15+/m0/s1
• InChIKey: PEJVWXQGMFVERQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0681336
• LogD (pH = 7.4): 0.59439623
• Log P: 2.041252
• Molar Refractivity: 96.1845 cm^3
• Polarizability: 37.94392 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -2.53
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2