1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase ID: 759772
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2cc(OCC(=C)C)ccc2)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-14(2)13-25-17-7-3-5-15(11-17)19(24)21-8-10-22-9-4-6-16(12-22)18(20)23/h3,5,7,11,16H,1,4,6,8-10,12-13H2,2H3,(H2,20,23)(H,21,24)
• InChIKey: ZSMMCIZNXVQRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]piperidine-3-carboxamide
• Synonyms: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3475331
• LogD (pH = 7.4): 0.42652065
• Log P: 1.305222
• Molar Refractivity: 98.0102 cm^3
• Polarizability: 37.701717 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.74
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8