1-(carbamoylmethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 341035
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(22(27)18-6-5-13-25(15-18)16-21(23)26)14-17-9-11-20(12-10-17)28-19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-16H2,1H3,(H2,23,26)
• InChIKey: TVMMBDVGFPDREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-methyl-N-(4-phenoxybenzyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.040747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1619057
• LogD (pH = 7.4): 1.5231069
• Log P: 1.9553981
• Molar Refractivity: 108.5918 cm^3
• Polarizability: 42.281487 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.13
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7