3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 751404
• Molecular Formular: C19H30FN3O3
• Molecular Mass: 367.4582032
• Monoisotopic Mass: 367.22712006
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCN(C)C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(CCN(C)C)C)F
• InChI: InChI=1S/C19H30FN3O3/c1-21(2)10-11-22(3)14-19(25)8-5-9-23(18(19)24)13-15-12-16(26-4)6-7-17(15)20/h6-7,12,25H,5,8-11,13-14H2,1-4H3
• InChIKey: GZDCLEOHANOZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5038095
• LogD (pH = 7.4): -0.91192174
• Log P: 1.0403203
• Molar Refractivity: 100.5429 cm^3
• Polarizability: 38.77052 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.77
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8