1-(carbamoylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]piperidine-3-carboxamide

• ChemBase ID: 834972
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C1(C(=O)NCCOc2c(cc(cc2C)C)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H29N3O3/c1-13-9-14(2)18(15(3)10-13)25-8-6-21-19(24)16-5-4-7-22(11-16)12-17(20)23/h9-10,16H,4-8,11-12H2,1-3H3,(H2,20,23)(H,21,24)
• InChIKey: BMVDRFQJHHUSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(mesityloxy)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40553188
• LogD (pH = 7.4): 1.2724187
• Log P: 1.6912755
• Molar Refractivity: 98.5175 cm^3
• Polarizability: 37.934578 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: 2.76
• LOG S: -4.09
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7