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

• ChemBase ID: 400341
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N1CCCCC1CN
• InChI: InChI=1S/C20H25N3O3/c1-25-18-6-4-7-19(13-18)26-17-10-8-15(9-11-17)22-20(24)23-12-3-2-5-16(23)14-21/h4,6-11,13,16H,2-3,5,12,14,21H2,1H3,(H,22,24)
• InChIKey: YTSDXXBHVVPFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.854023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1634685
• LogD (pH = 7.4): 1.0215297
• Log P: 2.780528
• Molar Refractivity: 101.8571 cm^3
• Polarizability: 39.190983 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.29
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5