3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 349002
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C24H32N4O3/c1-17-15-20(23(29)25-18(17)2)24(30)28-10-6-7-19(16-28)26-11-13-27(14-12-26)21-8-4-5-9-22(21)31-3/h4-5,8-9,15,19H,6-7,10-14,16H2,1-3H3,(H,25,29)
• InChIKey: YYEVXUIYYZQHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-5,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20234877
• LogD (pH = 7.4): 1.4201356
• Log P: 1.754726
• Molar Refractivity: 124.0784 cm^3
• Polarizability: 46.56996 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -4.12
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 3