4-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 593235
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C(=O)(N1CCC(NCc2cc(c(OC(CC)C)cc2)OC)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1ccc(c(c1)OC)OC(CC)C
• InChI: InChI=1S/C20H33N3O3/c1-5-15(3)26-18-8-7-16(13-19(18)25-4)14-22-17-9-11-23(12-10-17)20(24)21-6-2/h7-8,13,15,17,22H,5-6,9-12,14H2,1-4H3,(H,21,24)
• InChIKey: LMRZWBAAGFEPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-({[3-methoxy-4-(sec-butoxy)phenyl]methyl}amino)piperidine-1-carboxamide
• Synonyms: 4-[(4-sec-butoxy-3-methoxybenzyl)amino]-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.328522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1682101
• LogD (pH = 7.4): -0.11860243
• Log P: 2.0127964
• Molar Refractivity: 103.9681 cm^3
• Polarizability: 40.60144 Å^3
• Polar Surface Area: 62.83 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: 2.44
• LOG S: -3.94
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8