(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol

• ChemBase ID: 313526
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1([C@H]2[C@@H](CN(CC3=Cc4c(OC3)c(OC)ccc4)CC2)O)CCC(CC1)O
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C21H30N2O4/c1-26-20-4-2-3-16-11-15(14-27-21(16)20)12-22-8-7-18(19(25)13-22)23-9-5-17(24)6-10-23/h2-4,11,17-19,24-25H,5-10,12-14H2,1H3/t18-,19-/m1/s1
• InChIKey: UVWPPAQRHBPGAW-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6450374
• LogD (pH = 7.4): -1.6027018
• Log P: 0.34495395
• Molar Refractivity: 105.9136 cm^3
• Polarizability: 41.244186 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -1.47
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 3