3-[(dimethylamino)methyl]-3-(hydroxymethyl)-N-(3-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 702099
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N1CC(CN(C)C)(CO)CCC1)Nc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1cccc(c1)Oc1ccccc1)CN(C)C
• InChI: InChI=1S/C22H29N3O3/c1-24(2)15-22(17-26)12-7-13-25(16-22)21(27)23-18-8-6-11-20(14-18)28-19-9-4-3-5-10-19/h3-6,8-11,14,26H,7,12-13,15-17H2,1-2H3,(H,23,27)
• InChIKey: JPDRUJSHDKBZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-3-(hydroxymethyl)-N-(3-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-3-(hydroxymethyl)-N-(3-phenoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-[(dimethylamino)methyl]-3-(hydroxymethyl)-N-(3-phenoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50863177
• LogD (pH = 7.4): 1.1737351
• Log P: 2.565594
• Molar Refractivity: 111.9198 cm^3
• Polarizability: 42.819355 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.51
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6