3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 660577
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-26-18-5-2-4-17(14-18)15-23-8-3-6-20(25,19(23)24)16-21-7-9-22-10-12-27-13-11-22/h2,4-5,14,21,25H,3,6-13,15-16H2,1H3
• InChIKey: LAVXKPDIBDOUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methoxybenzyl)-3-{[(2-morpholin-4-ylethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45258
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7714918
• LogD (pH = 7.4): -1.281791
• Log P: 0.29606995
• Molar Refractivity: 104.1063 cm^3
• Polarizability: 40.907604 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.05
• LOG S: -3.22
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8