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

• ChemBase ID: 361312
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC1(CC1)CC
• Canonical SMILES: CCC1(CNCC2(O)CCCN(C2=O)Cc2cc(OC)ccc2F)CC1
• InChI: InChI=1S/C20H29FN2O3/c1-3-19(8-9-19)13-22-14-20(25)7-4-10-23(18(20)24)12-15-11-16(26-2)5-6-17(15)21/h5-6,11,22,25H,3-4,7-10,12-14H2,1-2H3
• InChIKey: GDCBWOLYORKEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9296484
• LogD (pH = 7.4): 0.17319578
• Log P: 2.2417746
• Molar Refractivity: 98.1702 cm^3
• Polarizability: 38.356785 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.81
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8