3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(2-methylphenyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 625481
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-8-4-5-11-20(17)18-9-6-10-19(14-18)23-21(26)25-13-7-12-22(27,16-25)15-24(2)3/h4-6,8-11,14,27H,7,12-13,15-16H2,1-3H3,(H,23,26)
• InChIKey: LGJCEYPQIPJFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(2-methylphenyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(2-methylphenyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2'-methylbiphenyl-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.192643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0062637758
• LogD (pH = 7.4): 1.6032606
• Log P: 3.2032852
• Molar Refractivity: 110.9807 cm^3
• Polarizability: 43.391354 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -4.14
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4