1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[1-(propan-2-yl)cyclopropyl]amino}methyl)piperidin-2-one

• ChemBase ID: 566215
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1(CC1)C(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1(CC1)C(C)C)F
• InChI: InChI=1S/C20H29FN2O3/c1-14(2)19(8-9-19)22-13-20(25)7-4-10-23(18(20)24)12-15-11-16(26-3)5-6-17(15)21/h5-6,11,14,22,25H,4,7-10,12-13H2,1-3H3
• InChIKey: IOIHTWKYALPJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[1-(propan-2-yl)cyclopropyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1-isopropylcyclopropyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(1-isopropylcyclopropyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4559765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88453054
• LogD (pH = 7.4): 0.28681308
• Log P: 2.2722642
• Molar Refractivity: 98.0741 cm^3
• Polarizability: 38.356785 Å^3
• Polar Surface Area: 61.8 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: 2.1
• LOG S: -3.65
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7