1-[(3-chloro-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase ID: 574604
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C15H21ClN2O2/c1-17-15(19)13-5-3-4-8-18(13)10-11-6-7-14(20-2)12(16)9-11/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,17,19)
• InChIKey: QWAYBZFWLDQDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC Traditional name: 1-[(3-chloro-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• Synonyms: 1-(3-chloro-4-methoxybenzyl)-N-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6078205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2261132
• LogD (pH = 7.4): 2.2598212
• Log P: 2.3180552
• Molar Refractivity: 80.5595 cm^3
• Polarizability: 31.473013 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.74
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4