N-(2,5-dimethylphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 612984
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C24H30N2O3/c1-16(2)29-21-9-5-7-19(14-21)23(27)20-8-6-12-26(15-20)24(28)25-22-13-17(3)10-11-18(22)4/h5,7,9-11,13-14,16,20H,6,8,12,15H2,1-4H3,(H,25,28)
• InChIKey: REJFAPBRKCGRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-(3-isopropoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-(2,5-dimethylphenyl)-3-(3-isopropoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.59969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9505744
• LogD (pH = 7.4): 4.9505744
• Log P: 4.9505744
• Molar Refractivity: 117.1491 cm^3
• Polarizability: 44.19759 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -6.77
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4