N-butyl-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 853631
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CCCC)C1CNCCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCNC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H28N2O2/c1-3-4-11-20(18(21)16-8-6-10-19-13-16)14-15-7-5-9-17(12-15)22-2/h5,7,9,12,16,19H,3-4,6,8,10-11,13-14H2,1-2H3
• InChIKey: OTZPMEOCOAAIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
• Synonyms: N-butyl-N-(3-methoxybenzyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.618745
• LogD (pH = 7.4): 0.39969313
• Log P: 2.56725
• Molar Refractivity: 89.4863 cm^3
• Polarizability: 35.108856 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.13
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7