5-methoxy-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 632243
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-27-20-12-22-18(11-19(20)25)21(26)24-9-4-7-17(14-24)23-10-8-15-5-2-3-6-16(15)13-23/h2-3,5-6,11-12,17H,4,7-10,13-14H2,1H3,(H,22,25)
• InChIKey: NSDIIYZZHFIDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-5-methoxy-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44982675
• LogD (pH = 7.4): 1.2256607
• Log P: 1.4822764
• Molar Refractivity: 106.4084 cm^3
• Polarizability: 39.83923 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.22
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3