N-(1-{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperidin-4-yl)acetamide

• ChemBase ID: 537416
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(Cc2cc(c(OC(CC)C)cc2)OC)CCC(NC(=O)C)CC1
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CN1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C19H30N2O3/c1-5-14(2)24-18-7-6-16(12-19(18)23-4)13-21-10-8-17(9-11-21)20-15(3)22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H,20,22)
• InChIKey: DUQHCWKJUOHADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperidin-4-yl)acetamide
• IUPAC Traditional name: N-(1-{[3-methoxy-4-(sec-butoxy)phenyl]methyl}piperidin-4-yl)acetamide
• Synonyms: N-[1-(4-sec-butoxy-3-methoxybenzyl)piperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39195862
• LogD (pH = 7.4): 1.3477982
• Log P: 1.9252298
• Molar Refractivity: 96.0441 cm^3
• Polarizability: 37.622982 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.17
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7