5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 459383
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O2/c24-18-12-20-17(11-21-18)19(25)22-9-6-16(7-10-22)23-8-5-14-3-1-2-4-15(14)13-23/h1-4,11-12,16H,5-10,13H2,(H,21,24)
• InChIKey: OWQKCDFWWWSKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.753273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.807882
• LogD (pH = 7.4): -0.14868248
• Log P: 1.0009693
• Molar Refractivity: 95.9117 cm^3
• Polarizability: 36.30482 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.41
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2