2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-4H-chromen-4-one

• ChemBase ID: 359991
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C18H21NO4/c1-3-12-11-19(9-8-18(12,2)22)17(21)16-10-14(20)13-6-4-5-7-15(13)23-16/h4-7,10,12,22H,3,8-9,11H2,1-2H3/t12-,18+/m0/s1
• InChIKey: HFVIFCZGMICPRP-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-4H-chromen-4-one
• IUPAC Traditional name: 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
• Synonyms: 2-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4600449
• LogD (pH = 7.4): 1.460045
• Log P: 1.4600451
• Molar Refractivity: 87.5889 cm^3
• Polarizability: 33.2949 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.7
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2