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

• ChemBase ID: 632998
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1(C(=O)C2CCCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C1CCCC1
• InChI: InChI=1S/C18H23NO4/c20-15-10-19(18(21)12-3-1-2-4-12)8-7-14(15)13-5-6-16-17(9-13)23-11-22-16/h5-6,9,12,14-15,20H,1-4,7-8,10-11H2/t14-,15+/m0/s1
• InChIKey: HDTWWAQPUKYYAC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9834694
• LogD (pH = 7.4): 1.9834701
• Log P: 1.9834702
• Molar Refractivity: 84.6975 cm^3
• Polarizability: 33.436096 Å^3
• Polar Surface Area: 59.0 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: 2.25
• LOG S: -3.44
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2