5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyridine

• ChemBase ID: 725434
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-15-11-16(2)22-12-20(15)21(24)23-10-4-5-17(13-23)14-26-19-8-6-18(25-3)7-9-19/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3
• InChIKey: WUPRACYFZBFZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyridine
• IUPAC Traditional name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyridine
• Synonyms: 5-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-2,4-dimethylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4708617
• LogD (pH = 7.4): 2.6912842
• Log P: 2.6950548
• Molar Refractivity: 101.5722 cm^3
• Polarizability: 38.90018 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.08
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5