3-methoxy-1-{2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 650553
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(nc2c(n1C)cccc2)C1CN(C(=O)Cn2c(=O)c(ccc2)OC)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-23-17-9-4-3-8-16(17)22-20(23)15-7-5-11-24(13-15)19(26)14-25-12-6-10-18(28-2)21(25)27/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3
• InChIKey: OZZFICJSVUAUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-{2-[3-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 3-methoxy-1-{2-[3-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.284733
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1312966
• LogD (pH = 7.4): 1.2812159
• Log P: 1.2835424
• Molar Refractivity: 107.2509 cm^3
• Polarizability: 41.511566 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.64
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 4