4-{[1-(3-methoxyphenyl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 543033
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(NC(Cc2cc(OC)ccc2)C)CC1)Nc1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(NC1CCN(CC1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-17(15-18-7-6-10-21(16-18)27-2)23-20-11-13-25(14-12-20)22(26)24-19-8-4-3-5-9-19/h3-10,16-17,20,23H,11-15H2,1-2H3,(H,24,26)
• InChIKey: LGXFAEKMBNRDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxyphenyl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{[1-(3-methoxyphenyl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{[2-(3-methoxyphenyl)-1-methylethyl]amino}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -3.87
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 109.7971 cm^3
• Polarizability: 42.07368 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.424495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.011687865
• LogD (pH = 7.4): 0.53492147
• Log P: 3.240559