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

• ChemBase ID: 679649
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C1CCCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C1CCCCCCC1
• InChI: InChI=1S/C20H29NO3/c22-18-13-21(16-6-4-2-1-3-5-7-16)11-10-17(18)15-8-9-19-20(12-15)24-14-23-19/h8-9,12,16-18,22H,1-7,10-11,13-14H2/t17-,18+/m0/s1
• InChIKey: SWXQUGBZCXALCG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31944028
• LogD (pH = 7.4): 1.2571555
• Log P: 3.77605
• Molar Refractivity: 94.0413 cm^3
• Polarizability: 37.338806 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: 4.2
• LOG S: -4.2
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2