1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 536317
• Molecular Formular: C19H27F2N3O2
• Molecular Mass: 367.4333864
• Monoisotopic Mass: 367.20713356
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCN1CCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCN1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H27F2N3O2/c20-16-5-4-15(12-17(16)21)13-24-10-3-6-19(26,18(24)25)14-22-7-11-23-8-1-2-9-23/h4-5,12,22,26H,1-3,6-11,13-14H2
• InChIKey: MQDKQERLQATKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(2-pyrrolidin-1-ylethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4526415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7587872
• LogD (pH = 7.4): -0.40482506
• Log P: 1.363443
• Molar Refractivity: 96.5424 cm^3
• Polarizability: 37.060688 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.85
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7