N-butyl-3-{[2-(2-methoxyphenoxy)acetamido]methyl}piperidine-1-carboxamide

• ChemBase ID: 688983
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(C(=O)NCCCC)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C20H31N3O4/c1-3-4-11-21-20(25)23-12-7-8-16(14-23)13-22-19(24)15-27-18-10-6-5-9-17(18)26-2/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: VZLOOHLQSKJKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{[2-(2-methoxyphenoxy)acetamido]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-butyl-3-{[2-(2-methoxyphenoxy)acetamido]methyl}piperidine-1-carboxamide
• Synonyms: N-butyl-3-({[(2-methoxyphenoxy)acetyl]amino}methyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.865987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5225071
• LogD (pH = 7.4): 1.5225075
• Log P: 1.5225075
• Molar Refractivity: 103.6764 cm^3
• Polarizability: 40.30813 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.93
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6