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

• ChemBase ID: 680655
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNC3CCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNC1CCC1)O
• InChI: InChI=1S/C21H32N2O4/c1-26-21(25)17-8-10-23(11-9-17)14-19(24)15-27-20-7-2-4-16(12-20)13-22-18-5-3-6-18/h2,4,7,12,17-19,22,24H,3,5-6,8-11,13-15H2,1H3
• InChIKey: PIFVYUDPUPCPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6513708
• LogD (pH = 7.4): -0.86644936
• Log P: 1.8913709
• Molar Refractivity: 104.714 cm^3
• Polarizability: 41.605347 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: 1.55
• LOG S: -2.89
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9