N-(2,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide

• ChemBase ID: 731018
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15-7-8-17(12-16(15)2)23-18-6-5-11-25(14-18)22(26)24-20-10-9-19(27-3)13-21(20)28-4/h7-10,12-13,18,23H,5-6,11,14H2,1-4H3,(H,24,26)
• InChIKey: VYLYKNQXMPSGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6256316
• LogD (pH = 7.4): 3.7740552
• Log P: 3.7763267
• Molar Refractivity: 113.8939 cm^3
• Polarizability: 42.27928 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.13
• LOG S: -5.52
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3