4-{2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}morpholine

• ChemBase ID: 772691
• Molecular Formular: C27H26N4O2
• Molecular Mass: 438.52094
• Monoisotopic Mass: 438.20557609
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C27H26N4O2/c32-27(21-8-2-4-11-24(21)30-15-17-33-18-16-30)31-14-12-20-19-7-1-3-9-22(19)29-25(20)26(31)23-10-5-6-13-28-23/h1-11,13,26,29H,12,14-18H2
• InChIKey: VWFRZQFZBRMSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}morpholine
• IUPAC Traditional name: 4-{2-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}morpholine
• Synonyms: 2-[2-(4-morpholinyl)benzoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7386577
• LogD (pH = 7.4): 3.7440658
• Log P: 3.7441351
• Molar Refractivity: 128.9979 cm^3
• Polarizability: 49.925514 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -5.59
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3