1-{[2-(benzyloxy)phenyl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase ID: 698323
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(Cc2c(OCc3ccccc3)cccc2)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22-21(24)19-12-7-8-14-23(19)15-18-11-5-6-13-20(18)25-16-17-9-3-2-4-10-17/h2-6,9-11,13,19H,7-8,12,14-16H2,1H3,(H,22,24)
• InChIKey: UPLHTWDBZAJBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzyloxy)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC Traditional name: 1-{[2-(benzyloxy)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• Synonyms: 1-[2-(benzyloxy)benzyl]-N-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6917892
• LogD (pH = 7.4): 3.2075324
• Log P: 3.4384837
• Molar Refractivity: 100.3673 cm^3
• Polarizability: 39.18591 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.99
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6