3-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 865937
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1coc2c(c1=O)cccc2)CCc1ccccn1
• InChI: InChI=1S/C23H27N3O3/c1-25(12-9-18-6-4-5-11-24-18)20-10-13-26(15-21(20)27)14-17-16-29-22-8-3-2-7-19(22)23(17)28/h2-8,11,16,20-21,27H,9-10,12-15H2,1H3/t20-,21-/m1/s1
• InChIKey: WMKJTMUUXWYZQQ-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}chromen-4-one
• Synonyms: 3-[((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)methyl]-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3820516
• LogD (pH = 7.4): 0.52689517
• Log P: 1.6548032
• Molar Refractivity: 112.3278 cm^3
• Polarizability: 43.74627 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -1.96
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6