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

• ChemBase ID: 480904
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: c1([C@H]2[C@@H](CN(CC2)CCCC2CCCC2)O)cc2c(OCO2)cc1
• Canonical SMILES: O[C@@H]1CN(CCCC2CCCC2)CC[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H29NO3/c22-18-13-21(10-3-6-15-4-1-2-5-15)11-9-17(18)16-7-8-19-20(12-16)24-14-23-19/h7-8,12,15,17-18,22H,1-6,9-11,13-14H2/t17-,18+/m0/s1
• InChIKey: TZJQNYGQGBQDNH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29860818
• LogD (pH = 7.4): 1.8150333
• Log P: 3.5685406
• Molar Refractivity: 94.2481 cm^3
• Polarizability: 37.338806 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.11
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5