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

• ChemBase ID: 568057
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O3/c1-2-14-3-5-16(21-10-14)11-22-8-7-17(18(23)12-22)15-4-6-19-20(9-15)25-13-24-19/h3-6,9-10,17-18,23H,2,7-8,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: ZRAFFOZRSWDHQF-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7876714
• LogD (pH = 7.4): 2.3566742
• Log P: 2.633905
• Molar Refractivity: 95.4008 cm^3
• Polarizability: 37.475433 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -1.07
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4