6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 507698
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O2/c1-20-9-8-16-29(18-20)27(32)26-24(14-13-22-10-4-3-5-11-22)30(21(2)17-25(26)31)19-23-12-6-7-15-28-23/h3-7,10-12,15,17,20H,8-9,13-14,16,18-19H2,1-2H3
• InChIKey: ROCMZJBVJUNWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• Synonyms: 6-methyl-3-[(3-methyl-1-piperidinyl)carbonyl]-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.175733
• LogD (pH = 7.4): 4.1928806
• Log P: 4.1931043
• Molar Refractivity: 130.0063 cm^3
• Polarizability: 48.895954 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -5.63
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6