4-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 506281
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16-14-20(28-4)11-12-21(16)22(26)18-6-5-13-25(15-18)23(27)17-7-9-19(10-8-17)24(2)3/h7-12,14,18H,5-6,13,15H2,1-4H3
• InChIKey: PUZUBBWGVHTBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: {1-[4-(dimethylamino)benzoyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.67542
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.714304
• LogD (pH = 7.4): 3.718239
• Log P: 3.7182894
• Molar Refractivity: 112.9078 cm^3
• Polarizability: 42.2292 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.15
• LOG S: -4.69
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3