3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol

• ChemBase ID: 845308
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C19H28N2O3/c1-20(2)13-19(22)7-4-8-21(14-19)11-15-9-16-10-17(23-3)5-6-18(16)24-12-15/h5-6,9-10,22H,4,7-8,11-14H2,1-3H3
• InChIKey: KZNDTDUYNCFXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0962036
• LogD (pH = 7.4): -0.6886201
• Log P: 1.4082587
• Molar Refractivity: 97.0533 cm^3
• Polarizability: 37.667294 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -2.7
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5