1-(carbamoylmethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]piperidine-4-carboxamide

• ChemBase ID: 472872
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCCOc1c(Cl)cccc1C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-12-3-2-4-14(18)16(12)24-10-7-20-17(23)13-5-8-21(9-6-13)11-15(19)22/h2-4,13H,5-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: DRWXZQACGNLAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.853748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7233361
• LogD (pH = 7.4): 0.84108543
• Log P: 1.1125699
• Molar Refractivity: 93.3939 cm^3
• Polarizability: 36.32481 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.77
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7