2-(aminomethyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 704051
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O2/c1-25-19-7-4-5-16(13-19)15-8-10-17(11-9-15)22-20(24)23-12-3-2-6-18(23)14-21/h4-5,7-11,13,18H,2-3,6,12,14,21H2,1H3,(H,22,24)
• InChIKey: XXQRATPWPXPWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(aminomethyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-(aminomethyl)-N-(3'-methoxybiphenyl-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.01653008
• LogD (pH = 7.4): 1.1684687
• Log P: 2.9274662
• Molar Refractivity: 100.7525 cm^3
• Polarizability: 39.837547 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.02
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4