3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 387864
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H24N2O4/c1-26-15-5-7-16(8-6-15)27-17-9-11-23(12-10-17)21(25)18-13-14-3-2-4-19(14)22-20(18)24/h5-8,13,17H,2-4,9-12H2,1H3,(H,22,24)
• InChIKey: HPHGOMLEQMVGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.243283
• LogD (pH = 7.4): 1.2431798
• Log P: 1.243285
• Molar Refractivity: 103.0055 cm^3
• Polarizability: 39.0639 Å^3
• Polar Surface Area: 67.87 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: 1.73
• LOG S: -3.36
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4