3-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methyl-4H-chromen-4-one

• ChemBase ID: 566513
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H30N2O3/c1-16-6-7-21-18(12-16)22(26)17(15-27-21)13-23-11-8-19(20(25)14-23)24-9-4-2-3-5-10-24/h6-7,12,15,19-20,25H,2-5,8-11,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: JDBWVARFVWGASY-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methylchromen-4-one
• Synonyms: 3-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]methyl}-6-methyl-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9372189
• LogD (pH = 7.4): 0.41352582
• Log P: 2.6378741
• Molar Refractivity: 107.4791 cm^3
• Polarizability: 41.687023 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -2.27
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3