3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 566470
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C21H26N2O4/c1-14-10-19(24)20(15(2)22-14)21(25)23-9-5-6-16(12-23)13-27-18-8-4-7-17(11-18)26-3/h4,7-8,10-11,16H,5-6,9,12-13H2,1-3H3,(H,22,24)
• InChIKey: ANYWLDVNMMRRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 3-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-2,6-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.902246
• LogD (pH = 7.4): 1.90223
• Log P: 1.9022471
• Molar Refractivity: 106.1111 cm^3
• Polarizability: 39.788483 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 5