3-(dimethylamino)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 601493
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(N1CC(N(C)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-7-4-8-17(13-16)18-9-5-10-19(14-18)22-21(25)24-12-6-11-20(15-24)23(2)3/h4-5,7-10,13-14,20H,6,11-12,15H2,1-3H3,(H,22,25)
• InChIKey: JTUHTIAYEZFLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(dimethylamino)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(dimethylamino)-N-(3'-methylbiphenyl-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.271664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81236464
• LogD (pH = 7.4): 2.44239
• Log P: 3.9696186
• Molar Refractivity: 104.7988 cm^3
• Polarizability: 40.965485 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.34
• LOG S: -4.51
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3