N-ethyl-4-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)piperidine-1-carboxamide

• ChemBase ID: 471023
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: C(=O)(N1CCC(NCc2c(c(c(cc2C)C)CO)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C19H31N3O2/c1-5-20-19(24)22-8-6-16(7-9-22)21-11-17-13(2)10-14(3)18(12-23)15(17)4/h10,16,21,23H,5-9,11-12H2,1-4H3,(H,20,24)
• InChIKey: CVXIAZPOJWPRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)piperidine-1-carboxamide
• Synonyms: N-ethyl-4-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875039
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4081419
• LogD (pH = 7.4): -0.62959975
• Log P: 1.805148
• Molar Refractivity: 99.2898 cm^3
• Polarizability: 37.78887 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.73
• LOG S: -3.11
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5