methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate

• ChemBase ID: 319279
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNC3CCCCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNC1CCCCC1)O
• InChI: InChI=1S/C23H36N2O4/c1-28-23(27)19-10-12-25(13-11-19)16-21(26)17-29-22-9-5-6-18(14-22)15-24-20-7-3-2-4-8-20/h5-6,9,14,19-21,24,26H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: XKTCQFUAMQDKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7953074
• LogD (pH = 7.4): -0.30531698
• Log P: 2.7805083
• Molar Refractivity: 113.916 cm^3
• Polarizability: 45.287045 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.67
• LOG S: -3.55
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9