(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 859784
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: c1(c(ccs1)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1sccc1C
• InChI: InChI=1S/C18H21NO3S/c1-12-5-7-23-18(12)10-19-6-4-14(15(20)9-19)13-2-3-16-17(8-13)22-11-21-16/h2-3,5,7-8,14-15,20H,4,6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: QVFBQOHMRJHGFR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.015218098
• LogD (pH = 7.4): 1.5867306
• Log P: 3.238418
• Molar Refractivity: 90.3688 cm^3
• Polarizability: 35.1868 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.28
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3