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

• ChemBase ID: 385966
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCC1(O)CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCC1(O)CCCC1
• InChI: InChI=1S/C21H32N2O4/c1-27-18-7-4-6-17(14-18)15-23-13-5-10-21(26,19(23)24)16-22-12-11-20(25)8-2-3-9-20/h4,6-7,14,22,25-26H,2-3,5,8-13,15-16H2,1H3
• InChIKey: WRBMOMHZXJOCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451491
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9479744
• LogD (pH = 7.4): -0.57772964
• Log P: 1.1442542
• Molar Refractivity: 104.4732 cm^3
• Polarizability: 41.146183 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.05
• LOG S: -2.84
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8