3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 591688
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(N1CC(CO)(CO)CCC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: OCC1(CO)CCCN(C1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O4/c1-16-6-4-7-17(12-16)27-19-9-3-2-8-18(19)22-20(26)23-11-5-10-21(13-23,14-24)15-25/h2-4,6-9,12,24-25H,5,10-11,13-15H2,1H3,(H,22,26)
• InChIKey: LGYPLIDUJJHOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide
• Synonyms: 3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 2.26
• LOG S: -3.83
• Polar Surface Area: 82.03 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.76124
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3702686
• LogD (pH = 7.4): 2.370251
• Log P: 2.3702688
• Molar Refractivity: 105.2342 cm^3
• Polarizability: 39.999302 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5