1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 475006
• Molecular Formular: C19H26FN5O3
• Molecular Mass: 391.4398432
• Monoisotopic Mass: 391.20196794
• SMILES: n1nc(cn1CCNCC1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCn1nnc(c1)C)F
• InChI: InChI=1S/C19H26FN5O3/c1-14-11-25(23-22-14)9-7-21-13-19(27)6-3-8-24(18(19)26)12-15-10-16(28-2)4-5-17(15)20/h4-5,10-11,21,27H,3,6-9,12-13H2,1-2H3
• InChIKey: CSUZAVQAVFMLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.353308
• LogD (pH = 7.4): -0.79777265
• Log P: 0.61870307
• Molar Refractivity: 113.17 cm^3
• Polarizability: 38.998104 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.48
• LOG S: -2.46
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8