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

• ChemBase ID: 842736
• Molecular Formular: C15H19NO5S
• Molecular Mass: 325.38006
• Monoisotopic Mass: 325.09839371
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C1CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H19NO5S/c17-13-8-16(22(18,19)11-2-3-11)6-5-12(13)10-1-4-14-15(7-10)21-9-20-14/h1,4,7,11-13,17H,2-3,5-6,8-9H2/t12-,13+/m0/s1
• InChIKey: VCHMWAXIKOQILX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5795184
• LogD (pH = 7.4): 0.5795183
• Log P: 0.5795184
• Molar Refractivity: 79.1561 cm^3
• Polarizability: 32.079643 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.62
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2