1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase ID: 352248
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(Cc2cc(c(cc2C)OC)C(C)C)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C19H30N2O2/c1-13(2)16-11-15(14(3)10-18(16)23-5)12-21-9-7-6-8-17(21)19(22)20-4/h10-11,13,17H,6-9,12H2,1-5H3,(H,20,22)
• InChIKey: ZZLOBRQDUQTPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-N-methylpiperidine-2-carboxamide
• Synonyms: 1-(5-isopropyl-4-methoxy-2-methylbenzyl)-N-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.720657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3553133
• LogD (pH = 7.4): 3.0402663
• Log P: 3.472441
• Molar Refractivity: 94.9867 cm^3
• Polarizability: 36.795517 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.97
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5