3-(2-ethylpiperidine-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 840919
• Molecular Formular: C28H39N3O4
• Molecular Mass: 481.62696
• Monoisotopic Mass: 481.29405674
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C
• InChI: InChI=1S/C28H39N3O4/c1-4-23-7-5-6-12-31(23)28(33)27-25(20-35-24-10-8-21(2)9-11-24)30(22(3)19-26(27)32)14-13-29-15-17-34-18-16-29/h8-11,19,23H,4-7,12-18,20H2,1-3H3
• InChIKey: NLMYXFMODMVXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylpiperidine-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(2-ethylpiperidine-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]pyridin-4-one
• Synonyms: 3-[(2-ethyl-1-piperidinyl)carbonyl]-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1095617
• LogD (pH = 7.4): 3.6642897
• Log P: 3.6788683
• Molar Refractivity: 141.2624 cm^3
• Polarizability: 53.409733 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -3.24